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NCID-ZINC04353145

 MMsINC code: MMs02383575
Type: Ionized
Formula: C24H31ClN3O+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCCC[NH+]3CCCCC3)c2cc1
InChI:   InChI=1/C24H30ClN3O/c1-29-19-9-11-22-21(17-19)24(20-10-8-18(25)16-23(20)27-22)26-12-4-2-5-13-28-14-6-3-7-15-28/h8-11,16-17H,2-7,12-15H2,1H3,(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.985 g/mol  logS: -5.63419  SlogP: 4.701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265103  Sterimol/B1: 2.24036  Sterimol/B2: 3.4277  Sterimol/B3: 3.45662
  Sterimol/B4: 12.8959  Sterimol/L: 19.4003 
 
 Surface and Volume Properties
  Accessible surface: 737.56  Positive charged surface: 526.977  Negative charged surface: 201.827  Volume: 418.5
  Hydrophobic surface: 663.809  Hydrophilic surface: 73.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs02383574
NCID-ZINC04353145