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IBS-ZINC01868024

 MMsINC code: MMs01779234
Type: Neutral
Formula: C27H42NO+
SMILES:   O(CCCC[n+]1cccc(C)c1C)c1ccc(cc1C(CC)(C)C)C(CC)(C)C
InChI:   InChI=1/C27H42NO/c1-9-26(5,6)23-15-16-25(24(20-23)27(7,8)10-2)29-19-12-11-17-28-18-13-14-21(3)22(28)4/h13-16,18,20H,9-12,17,19H2,1-8H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.639 g/mol  logS: -7.47463  SlogP: 7.09174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650057  Sterimol/B1: 2.566  Sterimol/B2: 3.80223  Sterimol/B3: 4.59563
  Sterimol/B4: 10.3733  Sterimol/L: 19.2307 
 
 Surface and Volume Properties
  Accessible surface: 751.97  Positive charged surface: 523.653  Negative charged surface: 228.316  Volume: 451
  Hydrophobic surface: 620.424  Hydrophilic surface: 131.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.