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CHEMBRIDGE-ZINC02340981

 MMsINC code: MMs00707678
Type: Neutral
Formula: C25H23N5O3
SMILES:   O=C1N(C(CC)C2=Nc3c(cccc3)C(=O)N2CCCn2ccnc2)C(=O)c2c1cccc2
InChI:   InChI=1/C25H23N5O3/c1-2-21(30-24(32)17-8-3-4-9-18(17)25(30)33)22-27-20-11-6-5-10-19(20)23(31)29(22)14-7-13-28-15-12-26-16-28/h3-6,8-12,15-16,21H,2,7,13-14H2,1H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=71.4332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.491 g/mol  logS: -5.45297  SlogP: 3.8004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270262  Sterimol/B1: 2.458  Sterimol/B2: 5.11813  Sterimol/B3: 7.52123
  Sterimol/B4: 9.17053  Sterimol/L: 16.7363 
 
 Surface and Volume Properties
  Accessible surface: 703.212  Positive charged surface: 440.632  Negative charged surface: 262.58  Volume: 414.75
  Hydrophobic surface: 576.691  Hydrophilic surface: 126.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.