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COMGENEX-ZINC06689972

 MMsINC code: MMs01185177
Type: Neutral
Formula: C21H24N4O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)C)C(NC(=O)NCCC)Cc1ccccc1
InChI:   InChI=1/C21H24N4O3/c1-3-11-22-21(28)24-17(12-14-7-5-4-6-8-14)19-23-16-13-15(20(26)27)9-10-18(16)25(19)2/h4-10,13,17H,3,11-12H2,1-2H3,(H,26,27)(H2,22,24,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.448 g/mol  logS: -3.84551  SlogP: 3.71917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0837483  Sterimol/B1: 2.45987  Sterimol/B2: 3.60679  Sterimol/B3: 4.57202
  Sterimol/B4: 9.18175  Sterimol/L: 18.3743 
 
 Surface and Volume Properties
  Accessible surface: 654.967  Positive charged surface: 437.13  Negative charged surface: 217.837  Volume: 367.875
  Hydrophobic surface: 476.471  Hydrophilic surface: 178.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01185178
COMGENEX-ZINC06689972