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COMGENEX-ZINC04587757

 MMsINC code: MMs01149491
Type: Neutral
Formula: C22H29N5O3
SMILES:   O1CCN(CC1)CCCNC(=O)CCN(C(=O)c1nccnc1)Cc1ccccc1
InChI:   InChI=1/C22H29N5O3/c28-21(25-8-4-11-26-13-15-30-16-14-26)7-12-27(18-19-5-2-1-3-6-19)22(29)20-17-23-9-10-24-20/h1-3,5-6,9-10,17H,4,7-8,11-16,18H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -1.27519  SlogP: 1.614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407936  Sterimol/B1: 2.58264  Sterimol/B2: 3.041  Sterimol/B3: 4.75372
  Sterimol/B4: 8.77779  Sterimol/L: 21.1192 
 
 Surface and Volume Properties
  Accessible surface: 715.701  Positive charged surface: 562.583  Negative charged surface: 153.118  Volume: 404.75
  Hydrophobic surface: 611.16  Hydrophilic surface: 104.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules


MMs01149492
COMGENEX-ZINC04587757