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CHEMBRIDGE-ZINC02881681

 MMsINC code: MMs00734231
Type: Neutral
Formula: C27H30N4O4
SMILES:   o1nc(nc1CN(C(C)C)C(=O)CCCCCN1C(=O)c2c(cccc2)C1=O)-c1ccc(cc1)
C
InChI:   InChI=1/C27H30N4O4/c1-18(2)31(17-23-28-25(29-35-23)20-14-12-19(3)13-15-20)24(32)11-5-4-8-16-30-26(33)21-9-6-7-10-22(21)27(30)34/h6-7,9-10,12-15,18H,4-5,8,11,16-17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.561 g/mol  logS: -7.18363  SlogP: 4.90502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413144  Sterimol/B1: 1.98159  Sterimol/B2: 3.7942  Sterimol/B3: 4.09172
  Sterimol/B4: 13.4174  Sterimol/L: 20.7547 
 
 Surface and Volume Properties
  Accessible surface: 815.483  Positive charged surface: 507.302  Negative charged surface: 308.181  Volume: 462
  Hydrophobic surface: 637.031  Hydrophilic surface: 178.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.