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CHEMDIV-ZINC01447637

 MMsINC code: MMs00865920
Type: Neutral
Formula: C27H24N4O
SMILES:   O(C)c1ccc(-n2cc(c3c2ncnc3NCCc2ccccc2)-c2ccccc2)cc1
InChI:   InChI=1/C27H24N4O/c1-32-23-14-12-22(13-15-23)31-18-24(21-10-6-3-7-11-21)25-26(29-19-30-27(25)31)28-17-16-20-8-4-2-5-9-20/h2-15,18-19H,16-17H2,1H3,(H,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.516 g/mol  logS: -7.94642  SlogP: 5.75067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427099  Sterimol/B1: 3.20372  Sterimol/B2: 3.3944  Sterimol/B3: 4.02236
  Sterimol/B4: 8.81098  Sterimol/L: 21.5289 
 
 Surface and Volume Properties
  Accessible surface: 730.526  Positive charged surface: 473.016  Negative charged surface: 252.854  Volume: 421.125
  Hydrophobic surface: 652.589  Hydrophilic surface: 77.937
 
 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.