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COMGENEX-ZINC04357862

 MMsINC code: MMs01132423
Type: Ionized
Formula: C26H41N2O+
SMILES:   OCC([NH+](Cc1n(ccc1)Cc1ccc(cc1)C(C)(C)C)C1CCCCC1)(C)C
InChI:   InChI=1/C26H40N2O/c1-25(2,3)22-15-13-21(14-16-22)18-27-17-9-12-24(27)19-28(26(4,5)20-29)23-10-7-6-8-11-23/h9,12-17,23,29H,6-8,10-11,18-20H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.627 g/mol  logS: -5.43259  SlogP: 4.8552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28158  Sterimol/B1: 4.14125  Sterimol/B2: 5.04966  Sterimol/B3: 5.96905
  Sterimol/B4: 8.23937  Sterimol/L: 14.9212 
 
 Surface and Volume Properties
  Accessible surface: 653.707  Positive charged surface: 483.639  Negative charged surface: 170.068  Volume: 449
  Hydrophobic surface: 557.376  Hydrophilic surface: 96.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01132422
COMGENEX-ZINC04357862