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PUBCHEM-ZINC05160591

 MMsINC code: MMs03216185
Type: Ionized
Formula: C26H30ClN2+
SMILES:   Clc1ccc(cc1)C(CC[NH+]1CCN(CC1)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C26H29ClN2/c1-21-7-13-25(14-8-21)29-19-17-28(18-20-29)16-15-26(22-5-3-2-4-6-22)23-9-11-24(27)12-10-23/h2-14,26H,15-20H2,1H3/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.993 g/mol  logS: -6.21644  SlogP: 4.57552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827297  Sterimol/B1: 3.47874  Sterimol/B2: 5.00539  Sterimol/B3: 5.88811
  Sterimol/B4: 5.96655  Sterimol/L: 21.0997 
 
 Surface and Volume Properties
  Accessible surface: 733.801  Positive charged surface: 453.823  Negative charged surface: 279.978  Volume: 425.375
  Hydrophobic surface: 702.834  Hydrophilic surface: 30.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03216184
PUBCHEM-ZINC05160591