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PUBCHEM-ZINC04381719

 MMsINC code: MMs03118123
Type: Neutral
Formula: C28H31N3O
SMILES:   O=C(NC(CCc1ccccc1)C)CC(c1ccccc1C)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C28H31N3O/c1-20-15-16-31-26(19-29-27(31)17-20)25(24-12-8-7-9-21(24)2)18-28(32)30-22(3)13-14-23-10-5-4-6-11-23/h4-12,15-17,19,22,25H,13-14,18H2,1-3H3,(H,30,32)/t22-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.576 g/mol  logS: -5.66329  SlogP: 5.73859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131554  Sterimol/B1: 2.32048  Sterimol/B2: 4.18584  Sterimol/B3: 5.54207
  Sterimol/B4: 9.92795  Sterimol/L: 20.4665 
 
 Surface and Volume Properties
  Accessible surface: 757.589  Positive charged surface: 476.22  Negative charged surface: 281.37  Volume: 444.625
  Hydrophobic surface: 699.061  Hydrophilic surface: 58.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.