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COMGENEX-ZINC06874431

 MMsINC code: MMs01221033
Type: Neutral
Formula: C21H26N4O3
SMILES:   o1cccc1-c1nc(N(CCC(=O)NC(C)C)CCOC)c2c(n1)cccc2
InChI:   InChI=1/C21H26N4O3/c1-15(2)22-19(26)10-11-25(12-14-27-3)21-16-7-4-5-8-17(16)23-20(24-21)18-9-6-13-28-18/h4-9,13,15H,10-12,14H2,1-3H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -5.47775  SlogP: 3.2573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166218  Sterimol/B1: 4.7645  Sterimol/B2: 5.02044  Sterimol/B3: 5.13508
  Sterimol/B4: 8.51548  Sterimol/L: 16.2742 
 
 Surface and Volume Properties
  Accessible surface: 693.895  Positive charged surface: 480.681  Negative charged surface: 211.567  Volume: 378.75
  Hydrophobic surface: 571.897  Hydrophilic surface: 121.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.