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CHEMDIV-ZINC06935724

 MMsINC code: MMs01064573
Type: Ionized
Formula: C24H34ClN4O+
SMILES:   Clc1ccc(cc1)-c1nc(c2n1CCCCC2)C(=O)NCC[NH+](C)C1CCCCC1
InChI:   InChI=1/C24H33ClN4O/c1-28(20-8-4-2-5-9-20)17-15-26-24(30)22-21-10-6-3-7-16-29(21)23(27-22)18-11-13-19(25)14-12-18/h11-14,20H,2-10,15-17H2,1H3,(H,26,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.016 g/mol  logS: -5.88885  SlogP: 3.77347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551442  Sterimol/B1: 2.58694  Sterimol/B2: 3.71758  Sterimol/B3: 4.95397
  Sterimol/B4: 9.94584  Sterimol/L: 18.7052 
 
 Surface and Volume Properties
  Accessible surface: 751.214  Positive charged surface: 548.97  Negative charged surface: 202.245  Volume: 435.375
  Hydrophobic surface: 677.331  Hydrophilic surface: 73.883
 
 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:


MMs01064572
CHEMDIV-ZINC06935724