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NCID-ZINC01712434

 MMsINC code: MMs02339137
Type: Neutral
Formula: C26H37N2O+
SMILES:   O=C(NC1CCCCC1)C(CC([N+](C)(C)C)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H36N2O/c1-21(28(2,3)4)20-26(22-14-8-5-9-15-22,23-16-10-6-11-17-23)25(29)27-24-18-12-7-13-19-24/h5-6,8-11,14-17,21,24H,7,12-13,18-20H2,1-4H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.595 g/mol  logS: -4.87713  SlogP: 4.9064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.361465  Sterimol/B1: 4.04991  Sterimol/B2: 5.37021  Sterimol/B3: 6.36016
  Sterimol/B4: 8.61064  Sterimol/L: 14.5954 
 
 Surface and Volume Properties
  Accessible surface: 657.674  Positive charged surface: 487.917  Negative charged surface: 169.758  Volume: 421.125
  Hydrophobic surface: 587.88  Hydrophilic surface: 69.794
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.