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COMGENEX-ZINC04716739

 MMsINC code: MMs01154486
Type: Neutral
Formula: C21H28N4O3
SMILES:   O(CCN(C(=O)c1nccnc1)CCC(=O)NC(CCc1ccccc1)C)C
InChI:   InChI=1/C21H28N4O3/c1-17(8-9-18-6-4-3-5-7-18)24-20(26)10-13-25(14-15-28-2)21(27)19-16-22-11-12-23-19/h3-7,11-12,16-17H,8-10,13-15H2,1-2H3,(H,24,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.48 g/mol  logS: -1.61714  SlogP: 2.09277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625529  Sterimol/B1: 1.969  Sterimol/B2: 2.76909  Sterimol/B3: 4.87186
  Sterimol/B4: 9.83365  Sterimol/L: 19.6732 
 
 Surface and Volume Properties
  Accessible surface: 696.48  Positive charged surface: 528.367  Negative charged surface: 168.113  Volume: 386.75
  Hydrophobic surface: 599.676  Hydrophilic surface: 96.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.