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PUBCHEM-ZINC01248814

 MMsINC code: MMs02791244
Type: Neutral
Formula: C29H43N3O
SMILES:   OC(CN1C2CCCc3c2n(CC1)c1c3cc(cc1)C1CCCCC1)CN1CCCCCC1
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/t24-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.683 g/mol  logS: -5.92866  SlogP: 5.98077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496123  Sterimol/B1: 2.97167  Sterimol/B2: 3.61322  Sterimol/B3: 5.09143
  Sterimol/B4: 7.32523  Sterimol/L: 22.7503 
 
 Surface and Volume Properties
  Accessible surface: 774.92  Positive charged surface: 629.195  Negative charged surface: 139.759  Volume: 476.5
  Hydrophobic surface: 744.074  Hydrophilic surface: 30.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs02791245
PUBCHEM-ZINC01248814