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IFLAB-ZINC04189343

 MMsINC code: MMs02026631
Type: Neutral
Formula: C29H32N2O
SMILES:   OC(CNC1CCCC1)Cn1c2c(cc(cc2)C)c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C29H32N2O/c1-21-16-17-27-26(18-21)28(22-10-4-2-5-11-22)29(23-12-6-3-7-13-23)31(27)20-25(32)19-30-24-14-8-9-15-24/h2-7,10-13,16-18,24-25,30,32H,8-9,14-15,19-20H2,1H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.588 g/mol  logS: -7.38459  SlogP: 6.44322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629212  Sterimol/B1: 2.32812  Sterimol/B2: 3.91078  Sterimol/B3: 3.94881
  Sterimol/B4: 12.2214  Sterimol/L: 18.4478 
 
 Surface and Volume Properties
  Accessible surface: 744.657  Positive charged surface: 490.558  Negative charged surface: 249.617  Volume: 449.625
  Hydrophobic surface: 706.47  Hydrophilic surface: 38.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02026632
IFLAB-ZINC04189343