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NIH-ZINC04092950

 MMsINC code: MMs02530789
Type: Neutral
Formula: C27H30N4O4
SMILES:   Oc1ccc(cc1)C(N(C(=O)CCC(=O)Nc1ncccc1)c1ccccc1C)C(=O)NC(C)C
InChI:   InChI=1/C27H30N4O4/c1-18(2)29-27(35)26(20-11-13-21(32)14-12-20)31(22-9-5-4-8-19(22)3)25(34)16-15-24(33)30-23-10-6-7-17-28-23/h4-14,17-18,26,32H,15-16H2,1-3H3,(H,29,35)(H,28,30,33)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.561 g/mol  logS: -4.68778  SlogP: 4.20892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925861  Sterimol/B1: 2.0003  Sterimol/B2: 3.55628  Sterimol/B3: 6.82719
  Sterimol/B4: 9.90586  Sterimol/L: 20.3 
 
 Surface and Volume Properties
  Accessible surface: 789.846  Positive charged surface: 518.249  Negative charged surface: 271.596  Volume: 462.125
  Hydrophobic surface: 613.447  Hydrophilic surface: 176.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.