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PUBCHEM-ZINC01096112

 MMsINC code: MMs02769007
Type: Neutral
Formula: C19H25N3O2
SMILES:   O=C(N1CCCCCC1)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H25N3O2/c1-14(23)21-18(19(24)22-10-6-2-3-7-11-22)12-15-13-20-17-9-5-4-8-16(15)17/h4-5,8-9,13,18,20H,2-3,6-7,10-12H2,1H3,(H,21,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.428 g/mol  logS: -2.91224  SlogP: 2.61767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827759  Sterimol/B1: 2.1517  Sterimol/B2: 3.40448  Sterimol/B3: 4.01428
  Sterimol/B4: 8.42611  Sterimol/L: 15.1791 
 
 Surface and Volume Properties
  Accessible surface: 542.896  Positive charged surface: 366.232  Negative charged surface: 173.746  Volume: 326.75
  Hydrophobic surface: 441.769  Hydrophilic surface: 101.127
 
 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.