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ANALYTICONDISCOVERY-ZINC08296436

 MMsINC code: MMs00039408
Type: Neutral
Formula: C29H39N3O2
SMILES:   O1CCN(CC1)Cc1ccccc1C1=CC=C2N(CC3CC2CN(C3)CC2CCCCC2)C1=O
InChI:   InChI=1/C29H39N3O2/c33-29-27(26-9-5-4-8-24(26)20-30-12-14-34-15-13-30)10-11-28-25-16-23(19-32(28)29)18-31(21-25)17-22-6-2-1-3-7-22/h4-5,8-11,22-23,25H,1-3,6-7,12-21H2/t23-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.65 g/mol  logS: -5.22809  SlogP: 4.4267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139907  Sterimol/B1: 2.43225  Sterimol/B2: 4.56286  Sterimol/B3: 4.68255
  Sterimol/B4: 10.4687  Sterimol/L: 15.5377 
 
 Surface and Volume Properties
  Accessible surface: 678.318  Positive charged surface: 542.92  Negative charged surface: 135.398  Volume: 471.625
  Hydrophobic surface: 650.016  Hydrophilic surface: 28.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00039409
ANALYTICONDISCOVERY-ZINC08296436