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CHEMBRIDGE-ZINC04981005

 MMsINC code: MMs00818333
Type: Tautomer
Formula: C21H28ClN3
SMILES:   Clc1cc(N2CCN(CC2)Cc2ccc(N(CC)CC)cc2)ccc1
InChI:   InChI=1/C21H28ClN3/c1-3-24(4-2)20-10-8-18(9-11-20)17-23-12-14-25(15-13-23)21-7-5-6-19(22)16-21/h5-11,16H,3-4,12-15,17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.929 g/mol  logS: -4.44304  SlogP: 4.7748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102915  Sterimol/B1: 2.38192  Sterimol/B2: 4.33847  Sterimol/B3: 4.92257
  Sterimol/B4: 6.33771  Sterimol/L: 18.2602 
 
 Surface and Volume Properties
  Accessible surface: 651.052  Positive charged surface: 423.811  Negative charged surface: 227.241  Volume: 368.25
  Hydrophobic surface: 572.313  Hydrophilic surface: 78.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00818332
CHEMBRIDGE-ZINC04981005