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CHEMDIV-ZINC04733625

 MMsINC code: MMs00945908
Type: Neutral
Formula: C25H30N4O6
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)N1CCN(CC1)C(OCC)=O)c1cccn
c1
InChI:   InChI=1/C25H30N4O6/c1-5-35-25(32)29-11-9-28(10-12-29)24(31)21-17-13-19(33-3)20(34-4)14-18(17)23(30)27(2)22(21)16-7-6-8-26-15-16/h6-8,13-15,21-22H,5,9-12H2,1-4H3/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.537 g/mol  logS: -2.78  SlogP: 2.4055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166964  Sterimol/B1: 2.3647  Sterimol/B2: 5.74395  Sterimol/B3: 6.84167
  Sterimol/B4: 8.22854  Sterimol/L: 19.9827 
 
 Surface and Volume Properties
  Accessible surface: 740.896  Positive charged surface: 596.179  Negative charged surface: 144.717  Volume: 446.25
  Hydrophobic surface: 613.16  Hydrophilic surface: 127.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.