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NCID-ZINC01718638

 MMsINC code: MMs02343938
Type: Ionized
Formula: C26H40NO+
SMILES:   OC(C[NH+](CCCCC)CCCCC)c1c2c(c3CCCCc3c1)cccc2
InChI:   InChI=1/C26H39NO/c1-3-5-11-17-27(18-12-6-4-2)20-26(28)25-19-21-13-7-8-14-22(21)23-15-9-10-16-24(23)25/h9-10,15-16,19,26,28H,3-8,11-14,17-18,20H2,1-2H3/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.612 g/mol  logS: -7.90236  SlogP: 5.11274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802055  Sterimol/B1: 2.30811  Sterimol/B2: 2.9076  Sterimol/B3: 4.76786
  Sterimol/B4: 12.9298  Sterimol/L: 18.5475 
 
 Surface and Volume Properties
  Accessible surface: 759.57  Positive charged surface: 576.32  Negative charged surface: 173.249  Volume: 436.375
  Hydrophobic surface: 679.001  Hydrophilic surface: 80.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02343937
NCID-ZINC01718638