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NCID-ZINC01660244

 MMsINC code: MMs02297685
Type: Neutral
Formula: C30H36N2O
SMILES:   O(C(c1ccccc1)c1ccccc1)CCN1CC2N(C(CC2)C1)CCCc1ccccc1
InChI:   InChI=1/C30H36N2O/c1-4-11-25(12-5-1)13-10-20-32-28-18-19-29(32)24-31(23-28)21-22-33-30(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,11-12,14-17,28-30H,10,13,18-24H2/t28-,29+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.631 g/mol  logS: -5.79712  SlogP: 5.66947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956837  Sterimol/B1: 3.47382  Sterimol/B2: 4.21721  Sterimol/B3: 6.27484
  Sterimol/B4: 7.29413  Sterimol/L: 21.5426 
 
 Surface and Volume Properties
  Accessible surface: 780.977  Positive charged surface: 523.297  Negative charged surface: 257.68  Volume: 471.25
  Hydrophobic surface: 780.052  Hydrophilic surface: 0.92499999999995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02297686
NCID-ZINC01660244