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PUBCHEM-ZINC05783036

 MMsINC code: MMs03384154
Type: Neutral
Formula: C30H35NO
SMILES:   O(C(c1ccccc1C)c1ccccc1)C1CC2N(C(C1)CCC2)CCc1ccccc1
InChI:   InChI=1/C30H35NO/c1-23-11-8-9-18-29(23)30(25-14-6-3-7-15-25)32-28-21-26-16-10-17-27(22-28)31(26)20-19-24-12-4-2-5-13-24/h2-9,11-15,18,26-28,30H,10,16-17,19-22H2,1H3/t26-,27+,28-,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.616 g/mol  logS: -6.77669  SlogP: 6.82469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104186  Sterimol/B1: 2.20727  Sterimol/B2: 4.59649  Sterimol/B3: 6.43638
  Sterimol/B4: 7.08744  Sterimol/L: 18.628 
 
 Surface and Volume Properties
  Accessible surface: 740.972  Positive charged surface: 465.08  Negative charged surface: 275.892  Volume: 453.25
  Hydrophobic surface: 740.075  Hydrophilic surface: 0.89699999999993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03384155
PUBCHEM-ZINC05783036