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NCID-ZINC04428955

 MMsINC code: MMs02387126
Type: Neutral
Formula: C23H30ClN3O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCN(C(C)C)C(C)C)c2cc1
InChI:   InChI=1/C23H30ClN3O/c1-15(2)27(16(3)4)12-6-11-25-23-19-9-7-17(24)13-22(19)26-21-10-8-18(28-5)14-20(21)23/h7-10,13-16H,6,11-12H2,1-5H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.966 g/mol  logS: -5.80973  SlogP: 5.9708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746783  Sterimol/B1: 2.25135  Sterimol/B2: 6.06666  Sterimol/B3: 6.75667
  Sterimol/B4: 8.90244  Sterimol/L: 15.6592 
 
 Surface and Volume Properties
  Accessible surface: 693.429  Positive charged surface: 430.256  Negative charged surface: 253.183  Volume: 399.75
  Hydrophobic surface: 567.02  Hydrophilic surface: 126.409
 
 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: 1
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Ions/Tautomers related molecules


MMs02387127
NCID-ZINC04428955