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ASINEX-ZINC01329802

 MMsINC code: MMs00236855
Type: Neutral
Formula: C20H29N3O2
SMILES:   O=C(Nc1ccc(cc1C)C)C1N(CCC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H29N3O2/c1-14-10-11-17(15(2)13-14)22-19(24)18-9-6-12-23(18)20(25)21-16-7-4-3-5-8-16/h10-11,13,16,18H,3-9,12H2,1-2H3,(H,21,25)(H,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.471 g/mol  logS: -4.15268  SlogP: 3.74864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536466  Sterimol/B1: 2.42147  Sterimol/B2: 3.08571  Sterimol/B3: 4.33966
  Sterimol/B4: 9.47049  Sterimol/L: 17.3346 
 
 Surface and Volume Properties
  Accessible surface: 647.73  Positive charged surface: 467.461  Negative charged surface: 180.269  Volume: 353.375
  Hydrophobic surface: 598.546  Hydrophilic surface: 49.184
 
 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.