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CHEMDIV-ZINC06803314

 MMsINC code: MMs01030463
Type: Neutral
Formula: C22H23N3O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNCCc1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C22H23N3O2/c1-2-25-20-10-6-4-8-17(20)18(21(25)22(26)27)14-23-12-11-15-13-24-19-9-5-3-7-16(15)19/h3-10,13,23-24H,2,11-12,14H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -3.87809  SlogP: 4.70577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261176  Sterimol/B1: 2.35795  Sterimol/B2: 3.84264  Sterimol/B3: 4.2842
  Sterimol/B4: 7.33913  Sterimol/L: 18.3103 
 
 Surface and Volume Properties
  Accessible surface: 647.265  Positive charged surface: 410.91  Negative charged surface: 227.138  Volume: 362.125
  Hydrophobic surface: 483.486  Hydrophilic surface: 163.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.