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PUBCHEM-ZINC00722295

 MMsINC code: MMs02733243
Type: Neutral
Formula: C30H28N4O3
SMILES:   O=C(N(C(C(=O)Nc1ccc(cc1)C)c1ncccc1)Cc1ccccc1)c1ccc(NC(=O)C)c
c1
InChI:   InChI=1/C30H28N4O3/c1-21-11-15-26(16-12-21)33-29(36)28(27-10-6-7-19-31-27)34(20-23-8-4-3-5-9-23)30(37)24-13-17-25(18-14-24)32-22(2)35/h3-19,28H,20H2,1-2H3,(H,32,35)(H,33,36)/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=276.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.579 g/mol  logS: -6.5354  SlogP: 5.73272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818786  Sterimol/B1: 3.17056  Sterimol/B2: 3.94672  Sterimol/B3: 4.92193
  Sterimol/B4: 10.4302  Sterimol/L: 20.5043 
 
 Surface and Volume Properties
  Accessible surface: 790.479  Positive charged surface: 489.158  Negative charged surface: 301.322  Volume: 473.625
  Hydrophobic surface: 698.936  Hydrophilic surface: 91.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.