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PUBCHEM-ZINC01566073

 MMsINC code: MMs02814646
Type: Ionized
Formula: C26H37N3O2+2
SMILES:   O=C(CCC[NH+](C)C)c1cc2c3cc(ccc3n(c2cc1)CC)C(=O)CCC[NH+](C)C
InChI:   InChI=1/C26H35N3O2/c1-6-29-23-13-11-19(25(30)9-7-15-27(2)3)17-21(23)22-18-20(12-14-24(22)29)26(31)10-8-16-28(4)5/h11-14,17-18H,6-10,15-16H2,1-5H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.601 g/mol  logS: -4.26688  SlogP: 2.2956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148995  Sterimol/B1: 2.52833  Sterimol/B2: 2.57272  Sterimol/B3: 4.1857
  Sterimol/B4: 11.1639  Sterimol/L: 24.2922 
 
 Surface and Volume Properties
  Accessible surface: 808.164  Positive charged surface: 634.909  Negative charged surface: 163.346  Volume: 456.25
  Hydrophobic surface: 603.399  Hydrophilic surface: 204.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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:


MMs02814645
PUBCHEM-ZINC01566073