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ASINEX-ZINC01329993

 MMsINC code: MMs00236961
Type: Neutral
Formula: C20H29N3O2
SMILES:   O=C(NCc1ccc(cc1)C)C1N(CCC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H29N3O2/c1-15-9-11-16(12-10-15)14-21-19(24)18-8-5-13-23(18)20(25)22-17-6-3-2-4-7-17/h9-12,17-18H,2-8,13-14H2,1H3,(H,21,24)(H,22,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.471 g/mol  logS: -3.93625  SlogP: 3.38432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461396  Sterimol/B1: 3.13732  Sterimol/B2: 3.1622  Sterimol/B3: 4.18218
  Sterimol/B4: 7.17428  Sterimol/L: 19.7556 
 
 Surface and Volume Properties
  Accessible surface: 663.985  Positive charged surface: 479.41  Negative charged surface: 184.575  Volume: 353.25
  Hydrophobic surface: 600.266  Hydrophilic surface: 63.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.