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NCID-ZINC01632167

 MMsINC code: MMs02276846
Type: Neutral
Formula: C36H46N2
SMILES:   [nH]1c2c(c3c1cccc3)C1(CCC(CC1)C(C)(C)C)c1[nH]c3c(c1C12CCC(CC
1)C(C)(C)C)cccc3
InChI:   InChI=1/C36H46N2/c1-33(2,3)23-15-19-35(20-16-23)29-25-11-7-9-13-27(25)38-32(29)36(21-17-24(18-22-36)34(4,5)6)30-26-12-8-10-14-28(26)37-31(30)35/h7-14,23-24,37-38H,15-22H2,1-6H3/t23-,24-,35-,36+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.778 g/mol  logS: -12.047  SlogP: 10.0074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949322  Sterimol/B1: 3.8904  Sterimol/B2: 3.92741  Sterimol/B3: 4.98937
  Sterimol/B4: 10.6206  Sterimol/L: 17.5312 
 
 Surface and Volume Properties
  Accessible surface: 749.202  Positive charged surface: 483.594  Negative charged surface: 258.555  Volume: 532.25
  Hydrophobic surface: 648.334  Hydrophilic surface: 100.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.