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NCID-ZINC05807689

 MMsINC code: MMs02497999
Type: Neutral
Formula: C23H30ClN3O
SMILES:   ClCCN(CCCCCNc1c2cc(OC)ccc2nc2c1cccc2)CC
InChI:   InChI=1/C23H30ClN3O/c1-3-27(16-13-24)15-8-4-7-14-25-23-19-9-5-6-10-21(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)=139.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.966 g/mol  logS: -5.26263  SlogP: 5.5395  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0433157  Sterimol/B1: 2.25157  Sterimol/B2: 5.76141  Sterimol/B3: 5.76341
  Sterimol/B4: 8.79796  Sterimol/L: 18.6318 
 
 Surface and Volume Properties
  Accessible surface: 735.831  Positive charged surface: 491.711  Negative charged surface: 235.165  Volume: 405.5
  Hydrophobic surface: 585.881  Hydrophilic surface: 149.95
 
 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


MMs02498000
NCID-ZINC05807689