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CHEMDIV-ZINC02457425

 MMsINC code: MMs00876380
Type: Neutral
Formula: C21H29N3O2
SMILES:   O=C(NC(CC)(C(=O)NC1CCCCC1)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H29N3O2/c1-3-21(2,20(26)23-16-9-5-4-6-10-16)24-19(25)13-15-14-22-18-12-8-7-11-17(15)18/h7-8,11-12,14,16,22H,3-6,9-10,13H2,1-2H3,(H,23,26)(H,24,25)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.482 g/mol  logS: -4.38228  SlogP: 3.44417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961614  Sterimol/B1: 2.46577  Sterimol/B2: 3.5279  Sterimol/B3: 5.50899
  Sterimol/B4: 6.63335  Sterimol/L: 18.8592 
 
 Surface and Volume Properties
  Accessible surface: 638.689  Positive charged surface: 432.973  Negative charged surface: 201.682  Volume: 365.5
  Hydrophobic surface: 519.434  Hydrophilic surface: 119.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.