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PUBCHEM-ZINC00415956

 MMsINC code: MMs02679331
Type: Neutral
Formula: C19H25N3O2
SMILES:   O=C1N(CC(=O)NC2CCCCC2C)C(=Nc2c1cccc2)CC
InChI:   InChI=1/C19H25N3O2/c1-3-17-20-16-11-7-5-9-14(16)19(24)22(17)12-18(23)21-15-10-6-4-8-13(15)2/h5,7,9,11,13,15H,3-4,6,8,10,12H2,1-2H3,(H,21,23)/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.428 g/mol  logS: -4.14007  SlogP: 3.2773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657637  Sterimol/B1: 2.43603  Sterimol/B2: 2.7628  Sterimol/B3: 4.58951
  Sterimol/B4: 8.36361  Sterimol/L: 16.509 
 
 Surface and Volume Properties
  Accessible surface: 593.93  Positive charged surface: 410.264  Negative charged surface: 183.666  Volume: 328.5
  Hydrophobic surface: 485.142  Hydrophilic surface: 108.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.