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ENAMINE-ZINC03187997

 MMsINC code: MMs01300082
Type: Ionized
Formula: C27H22N5O4-
SMILES:   O=C(N\C(=C\c1cn(nc1-c1cccnc1)-c1ccccc1)\C(=O)NC(C(=O)[O-])C)
c1ccccc1
InChI:   InChI=1/C27H23N5O4/c1-18(27(35)36)29-26(34)23(30-25(33)19-9-4-2-5-10-19)15-21-17-32(22-12-6-3-7-13-22)31-24(21)20-11-8-14-28-16-20/h2-18H,1H3,(H,29,34)(H,30,33)(H,35,36)/p-1/b23-15-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.504 g/mol  logS: -5.9173  SlogP: 1.9598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119902  Sterimol/B1: 2.67756  Sterimol/B2: 6.0224  Sterimol/B3: 8.18423
  Sterimol/B4: 8.45055  Sterimol/L: 17.6242 
 
 Surface and Volume Properties
  Accessible surface: 785.243  Positive charged surface: 418.922  Negative charged surface: 366.321  Volume: 452.375
  Hydrophobic surface: 596.253  Hydrophilic surface: 188.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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: 0
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Parent related molecule:


MMs01300081
ENAMINE-ZINC03187997