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LOPAC-ZINC03949424

 MMsINC code: MMs02126094
Type: Neutral
Formula: C27H34N6O5
SMILES:   O(C)c1cc2c(nc(nc2N)N2CC(N(CC2)C(OCc2ccccc2)=O)C(=O)NC(C)(C)C
)cc1OC
InChI:   InChI=1/C27H34N6O5/c1-27(2,3)31-24(34)20-15-32(11-12-33(20)26(35)38-16-17-9-7-6-8-10-17)25-29-19-14-22(37-5)21(36-4)13-18(19)23(28)30-25/h6-10,13-14,20H,11-12,15-16H2,1-5H3,(H,31,34)(H2,28,29,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.606 g/mol  logS: -6.01081  SlogP: 3.2377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636697  Sterimol/B1: 3.77187  Sterimol/B2: 3.83958  Sterimol/B3: 4.53328
  Sterimol/B4: 11.6812  Sterimol/L: 19.8044 
 
 Surface and Volume Properties
  Accessible surface: 859.744  Positive charged surface: 649.457  Negative charged surface: 205.08  Volume: 495.25
  Hydrophobic surface: 656.207  Hydrophilic surface: 203.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.