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CHEMDIV-ZINC05176105

 MMsINC code: MMs00993901
Type: Neutral
Formula: C19H22N2O2
SMILES:   O=C1N(C(Cc2c3c([nH]c2)cccc3)C)C(=O)C2C1CCCC2
InChI:   InChI=1/C19H22N2O2/c1-12(10-13-11-20-17-9-5-4-6-14(13)17)21-18(22)15-7-2-3-8-16(15)19(21)23/h4-6,9,11-12,15-16,20H,2-3,7-8,10H2,1H3/t12-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.397 g/mol  logS: -3.73553  SlogP: 3.27407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208198  Sterimol/B1: 2.02715  Sterimol/B2: 3.60093  Sterimol/B3: 4.40417
  Sterimol/B4: 9.68263  Sterimol/L: 12.2349 
 
 Surface and Volume Properties
  Accessible surface: 500.698  Positive charged surface: 323.036  Negative charged surface: 174.873  Volume: 306.875
  Hydrophobic surface: 385.949  Hydrophilic surface: 114.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.