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CHEMDIV-ZINC02452330

 MMsINC code: MMs00875841
Type: Neutral
Formula: C22H25N3
SMILES:   n1c(nc2c(cccc2)c1NC1CCCCC1C)-c1ccc(cc1)C
InChI:   InChI=1/C22H25N3/c1-15-11-13-17(14-12-15)21-24-20-10-6-4-8-18(20)22(25-21)23-19-9-5-3-7-16(19)2/h4,6,8,10-14,16,19H,3,5,7,9H2,1-2H3,(H,23,24,25)/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.463 g/mol  logS: -7.07463  SlogP: 5.59582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954396  Sterimol/B1: 2.6676  Sterimol/B2: 4.40233  Sterimol/B3: 4.46418
  Sterimol/B4: 9.52583  Sterimol/L: 15.5598 
 
 Surface and Volume Properties
  Accessible surface: 607.419  Positive charged surface: 379.256  Negative charged surface: 217.816  Volume: 348.75
  Hydrophobic surface: 561.112  Hydrophilic surface: 46.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.