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NCID-ZINC05722997

 MMsINC code: MMs02489761
Type: Neutral
Formula: C23H29Cl2N3O
SMILES:   ClCCN(CCCCCNc1c2cc(OC)ccc2nc2c1cccc2)CCCl
InChI:   InChI=1/C23H29Cl2N3O/c1-29-18-9-10-22-20(17-18)23(19-7-3-4-8-21(19)27-22)26-13-5-2-6-14-28(15-11-24)16-12-25/h3-4,7-10,17H,2,5-6,11-16H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.411 g/mol  logS: -5.7007  SlogP: 5.7584  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0466257  Sterimol/B1: 2.36755  Sterimol/B2: 3.84105  Sterimol/B3: 4.8935
  Sterimol/B4: 11.9741  Sterimol/L: 17.9076 
 
 Surface and Volume Properties
  Accessible surface: 759.309  Positive charged surface: 468.373  Negative charged surface: 282.141  Volume: 420.375
  Hydrophobic surface: 560.207  Hydrophilic surface: 199.102
 
 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


MMs02489762
NCID-ZINC05722997