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CHEMSTAR-ZINC03200200

 MMsINC code: MMs01085429
Type: Neutral
Formula: C25H28N4O
SMILES:   O=C(Nc1c2CCN(c2nc2c1cccc2)c1cc(ccc1)C)CN1CCCCC1
InChI:   InChI=1/C25H28N4O/c1-18-8-7-9-19(16-18)29-15-12-21-24(20-10-3-4-11-22(20)26-25(21)29)27-23(30)17-28-13-5-2-6-14-28/h3-4,7-11,16H,2,5-6,12-15,17H2,1H3,(H,26,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.526 g/mol  logS: -5.54787  SlogP: 4.66179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654903  Sterimol/B1: 2.87041  Sterimol/B2: 5.05026  Sterimol/B3: 6.0068
  Sterimol/B4: 6.07005  Sterimol/L: 18.4197 
 
 Surface and Volume Properties
  Accessible surface: 691.6  Positive charged surface: 483.529  Negative charged surface: 204.485  Volume: 405.125
  Hydrophobic surface: 634.553  Hydrophilic surface: 57.047
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01085430
CHEMSTAR-ZINC03200200