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IBS-ZINC02103538

 MMsINC code: MMs01785626
Type: Neutral
Formula: C20H25N3O2
SMILES:   O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2C)CCCCC
InChI:   InChI=1/C20H25N3O2/c1-3-4-7-10-22-12-18(24)23-13(2)19-15(11-17(23)20(22)25)14-8-5-6-9-16(14)21-19/h5-6,8-9,13,17,21H,3-4,7,10-12H2,1-2H3/t13-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.439 g/mol  logS: -4.15376  SlogP: 3.11007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503727  Sterimol/B1: 2.72171  Sterimol/B2: 4.20865  Sterimol/B3: 4.53604
  Sterimol/B4: 7.20263  Sterimol/L: 17.6422 
 
 Surface and Volume Properties
  Accessible surface: 601.109  Positive charged surface: 415.418  Negative charged surface: 179.738  Volume: 334.75
  Hydrophobic surface: 481.411  Hydrophilic surface: 119.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.