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CHEMDIV-ZINC02974780

 MMsINC code: MMs00900260
Type: Neutral
Formula: C27H24N4O
SMILES:   O(C)c1ccccc1CNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C27H24N4O/c1-19-12-14-22(15-13-19)31-17-23(20-8-4-3-5-9-20)25-26(29-18-30-27(25)31)28-16-21-10-6-7-11-24(21)32-2/h3-15,17-18H,16H2,1-2H3,(H,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.516 g/mol  logS: -8.35887  SlogP: 6.28302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875056  Sterimol/B1: 4.62334  Sterimol/B2: 4.98896  Sterimol/B3: 5.67367
  Sterimol/B4: 6.12674  Sterimol/L: 19.4148 
 
 Surface and Volume Properties
  Accessible surface: 705.741  Positive charged surface: 455.735  Negative charged surface: 244.832  Volume: 420.25
  Hydrophobic surface: 631.465  Hydrophilic surface: 74.276
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.