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NCID-ZINC05106167

 MMsINC code: MMs02442313
Type: Neutral
Formula: C19H25N3O2
SMILES:   O=C1N(CC2C1NN(C(=O)C)C2c1ccccc1)C1CCCCC1
InChI:   InChI=1/C19H25N3O2/c1-13(23)22-18(14-8-4-2-5-9-14)16-12-21(19(24)17(16)20-22)15-10-6-3-7-11-15/h2,4-5,8-9,15-18,20H,3,6-7,10-12H2,1H3/t16-,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.428 g/mol  logS: -3.0414  SlogP: 2.3496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181799  Sterimol/B1: 2.20333  Sterimol/B2: 3.06758  Sterimol/B3: 5.47414
  Sterimol/B4: 8.7334  Sterimol/L: 14.0471 
 
 Surface and Volume Properties
  Accessible surface: 565.5  Positive charged surface: 394.233  Negative charged surface: 171.267  Volume: 325.125
  Hydrophobic surface: 494.523  Hydrophilic surface: 70.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.