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NCID-ZINC05082651

 MMsINC code: MMs02438134
Type: Ionized
Formula: C29H36NO2+
SMILES:   OC(CC1[NH+](CCc2ccccc2)C(CCC1)CC(O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C29H35NO2/c31-28(24-13-6-2-7-14-24)21-26-17-10-18-27(22-29(32)25-15-8-3-9-16-25)30(26)20-19-23-11-4-1-5-12-23/h1-9,11-16,26-29,31-32H,10,17-22H2/p+1/t26-,27+,28-,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.612 g/mol  logS: -5.58182  SlogP: 4.47347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245034  Sterimol/B1: 2.53265  Sterimol/B2: 4.46519  Sterimol/B3: 5.6253
  Sterimol/B4: 11.4139  Sterimol/L: 17.2245 
 
 Surface and Volume Properties
  Accessible surface: 747.225  Positive charged surface: 473.56  Negative charged surface: 273.665  Volume: 462.125
  Hydrophobic surface: 688.572  Hydrophilic surface: 58.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02438133
NCID-ZINC05082651