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CHEMDIV-ZINC03046058

 MMsINC code: MMs00907736
Type: Neutral
Formula: C28H35N3O
SMILES:   O=C(NCCCN(C)C1CCCCC1)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C28H35N3O/c1-20-14-15-22(18-21(20)2)27-19-25(24-12-7-8-13-26(24)30-27)28(32)29-16-9-17-31(3)23-10-5-4-6-11-23/h7-8,12-15,18-19,23H,4-6,9-11,16-17H2,1-3H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.608 g/mol  logS: -7.03337  SlogP: 5.90304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164215  Sterimol/B1: 2.13708  Sterimol/B2: 3.37957  Sterimol/B3: 3.40955
  Sterimol/B4: 12.8642  Sterimol/L: 21.267 
 
 Surface and Volume Properties
  Accessible surface: 773.028  Positive charged surface: 528.671  Negative charged surface: 234.315  Volume: 451.75
  Hydrophobic surface: 720.773  Hydrophilic surface: 52.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00907737
CHEMDIV-ZINC03046058