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ASINEX-ZINC04340578

 MMsINC code: MMs00326237
Type: Neutral
Formula: C21H32N4O3
SMILES:   O1CCN(CC1)CCCNC(=O)C1(NC(=O)Nc2ccccc2)CCCCC1
InChI:   InChI=1/C21H32N4O3/c26-19(22-12-7-13-25-14-16-28-17-15-25)21(10-5-2-6-11-21)24-20(27)23-18-8-3-1-4-9-18/h1,3-4,8-9H,2,5-7,10-17H2,(H,22,26)(H2,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.512 g/mol  logS: -3.46304  SlogP: 2.3495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881569  Sterimol/B1: 2.46166  Sterimol/B2: 3.25075  Sterimol/B3: 4.31634
  Sterimol/B4: 10.89  Sterimol/L: 17.2897 
 
 Surface and Volume Properties
  Accessible surface: 696.398  Positive charged surface: 531.125  Negative charged surface: 165.274  Volume: 387.75
  Hydrophobic surface: 622.491  Hydrophilic surface: 73.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00326238
ASINEX-ZINC04340578