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ASINEX-ZINC01343074

 MMsINC code: MMs00240767
Type: Neutral
Formula: C21H25N3O2
SMILES:   O=C(Nc1c(cccc1C)C)C1N(CCC1)C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C21H25N3O2/c1-14-7-4-10-17(13-14)22-21(26)24-12-6-11-18(24)20(25)23-19-15(2)8-5-9-16(19)3/h4-5,7-10,13,18H,6,11-12H2,1-3H3,(H,22,26)(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -4.66587  SlogP: 4.24686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766865  Sterimol/B1: 2.42518  Sterimol/B2: 3.14312  Sterimol/B3: 5.22212
  Sterimol/B4: 9.11374  Sterimol/L: 15.4128 
 
 Surface and Volume Properties
  Accessible surface: 622.599  Positive charged surface: 413.301  Negative charged surface: 209.298  Volume: 356
  Hydrophobic surface: 580.92  Hydrophilic surface: 41.679
 
 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.