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NCID-ZINC01670263

 MMsINC code: MMs02306316
Type: Ionized
Formula: C27H40N2O+2
SMILES:   Oc1c(cc(cc1C[NH+]1CCCCC1)C(C)(C)c1ccccc1)C[NH+]1CCCCC1
InChI:   InChI=1/C27H38N2O/c1-27(2,24-12-6-3-7-13-24)25-18-22(20-28-14-8-4-9-15-28)26(30)23(19-25)21-29-16-10-5-11-17-29/h3,6-7,12-13,18-19,30H,4-5,8-11,14-17,20-21H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.63 g/mol  logS: -5.37217  SlogP: 3.3885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21539  Sterimol/B1: 2.5146  Sterimol/B2: 4.38934  Sterimol/B3: 5.12303
  Sterimol/B4: 9.98684  Sterimol/L: 15.812 
 
 Surface and Volume Properties
  Accessible surface: 706.748  Positive charged surface: 558.14  Negative charged surface: 148.607  Volume: 452
  Hydrophobic surface: 630.38  Hydrophilic surface: 76.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02306315
NCID-ZINC01670263