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CHEMDIV-ZINC06803690

 MMsINC code: MMs01030845
Type: Ionized
Formula: C23H29ClN3O2+
SMILES:   Clc1ccccc1Cn1c2c(cccc2)c(C[NH2+]CC[NH+](CC)CC)c1C(=O)[O-]
InChI:   InChI=1/C23H28ClN3O2/c1-3-26(4-2)14-13-25-15-19-18-10-6-8-12-21(18)27(22(19)23(28)29)16-17-9-5-7-11-20(17)24/h5-12,25H,3-4,13-16H2,1-2H3,(H,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.957 g/mol  logS: -4.69778  SlogP: 1.2274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783421  Sterimol/B1: 2.48145  Sterimol/B2: 5.16886  Sterimol/B3: 6.04438
  Sterimol/B4: 6.35829  Sterimol/L: 18.6183 
 
 Surface and Volume Properties
  Accessible surface: 712.551  Positive charged surface: 433.638  Negative charged surface: 272.666  Volume: 413.625
  Hydrophobic surface: 571.695  Hydrophilic surface: 140.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  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:


MMs01030844
CHEMDIV-ZINC06803690