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PUBCHEM-ZINC01248814

 MMsINC code: MMs02791245
Type: Ionized
Formula: C29H45N3O+2
SMILES:   OC(C[NH+]1C2CCCc3c2n(CC1)c1c3cc(cc1)C1CCCCC1)C[NH+]1CCCCCC1
InChI:   InChI=1/C29H43N3O/c33-24(20-30-15-6-1-2-7-16-30)21-31-17-18-32-27-14-13-23(22-9-4-3-5-10-22)19-26(27)25-11-8-12-28(31)29(25)32/h13-14,19,22,24,28,33H,1-12,15-18,20-21H2/p+2/t24-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.699 g/mol  logS: -5.87988  SlogP: 3.14657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498931  Sterimol/B1: 2.97433  Sterimol/B2: 3.57031  Sterimol/B3: 5.49666
  Sterimol/B4: 7.21245  Sterimol/L: 22.8644 
 
 Surface and Volume Properties
  Accessible surface: 789.571  Positive charged surface: 656.883  Negative charged surface: 127.503  Volume: 487.875
  Hydrophobic surface: 736.266  Hydrophilic surface: 53.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02791244
PUBCHEM-ZINC01248814