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NCID-ZINC05893014

 MMsINC code: MMs02511022
Type: Neutral
Formula: C23H30ClN3O
SMILES:   ClCCN(CCCCCCNc1c2cc(OC)ccc2nc2c1cccc2)C
InChI:   InChI=1/C23H30ClN3O/c1-27(16-13-24)15-8-4-3-7-14-25-23-19-9-5-6-10-21(19)26-22-12-11-18(28-2)17-20(22)23/h5-6,9-12,17H,3-4,7-8,13-16H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.966 g/mol  logS: -5.13719  SlogP: 5.5395  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0312304  Sterimol/B1: 2.18149  Sterimol/B2: 4.20874  Sterimol/B3: 5.8661
  Sterimol/B4: 8.62756  Sterimol/L: 20.7332 
 
 Surface and Volume Properties
  Accessible surface: 737.471  Positive charged surface: 508.663  Negative charged surface: 219.655  Volume: 406.25
  Hydrophobic surface: 607.749  Hydrophilic surface: 129.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02511023
NCID-ZINC05893014