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PUBCHEM-ZINC03870739

 MMsINC code: MMs03079840
Type: Neutral
Formula: C30H40N4O
SMILES:   o1c(ccc1-c1ccc(cc1)C(NC1CCCCC1)N)-c1ccc(cc1)C(NC1CCCCC1)N
InChI:   InChI=1/C30H40N4O/c31-29(33-25-7-3-1-4-8-25)23-15-11-21(12-16-23)27-19-20-28(35-27)22-13-17-24(18-14-22)30(32)34-26-9-5-2-6-10-26/h11-20,25-26,29-30,33-34H,1-10,31-32H2/t29-,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.677 g/mol  logS: -7.34135  SlogP: 6.5638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125003  Sterimol/B1: 3.36263  Sterimol/B2: 3.63592  Sterimol/B3: 3.67996
  Sterimol/B4: 5.50928  Sterimol/L: 27.1754 
 
 Surface and Volume Properties
  Accessible surface: 843.566  Positive charged surface: 590.19  Negative charged surface: 253.377  Volume: 500.25
  Hydrophobic surface: 724.505  Hydrophilic surface: 119.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.