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CHEMDIV-ZINC04034334

 MMsINC code: MMs00923144
Type: Neutral
Formula: C21H28N4O4
SMILES:   o1c2c(nc1N1CC(CCC1)C(=O)NC1CCN(CC1)C(OCC)=O)cccc2
InChI:   InChI=1/C21H28N4O4/c1-2-28-21(27)24-12-9-16(10-13-24)22-19(26)15-6-5-11-25(14-15)20-23-17-7-3-4-8-18(17)29-20/h3-4,7-8,15-16H,2,5-6,9-14H2,1H3,(H,22,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.479 g/mol  logS: -4.04846  SlogP: 2.7813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337512  Sterimol/B1: 2.29789  Sterimol/B2: 5.20608  Sterimol/B3: 5.80768
  Sterimol/B4: 6.29058  Sterimol/L: 21.4938 
 
 Surface and Volume Properties
  Accessible surface: 712.011  Positive charged surface: 527.153  Negative charged surface: 184.859  Volume: 384.5
  Hydrophobic surface: 577.136  Hydrophilic surface: 134.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.