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ANALYTICONDISCOVERY-ZINC04259003

 MMsINC code: MMs00033672
Type: Neutral
Formula: C25H21N5O3
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)c3cccnc3)C2)=CC=C1NC(=O)c1ccc(cc1)C#
N
InChI:   InChI=1/C25H21N5O3/c26-11-16-3-5-18(6-4-16)23(31)28-21-7-8-22-20-10-17(14-30(22)25(21)33)13-29(15-20)24(32)19-2-1-9-27-12-19/h1-9,12,17,20H,10,13-15H2,(H,28,31)/t17-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=161.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.475 g/mol  logS: -4.1487  SlogP: 2.08518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111144  Sterimol/B1: 3.31169  Sterimol/B2: 3.5596  Sterimol/B3: 4.85575
  Sterimol/B4: 8.92665  Sterimol/L: 17.9783 
 
 Surface and Volume Properties
  Accessible surface: 676.918  Positive charged surface: 424.214  Negative charged surface: 252.704  Volume: 402.75
  Hydrophobic surface: 499.237  Hydrophilic surface: 177.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.