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PUBCHEM-ZINC02249760

 MMsINC code: MMs02884745
Type: Neutral
Formula: C24H21N5O2
SMILES:   O1CCCC1CN1C(=Nc2n(c3nc4c(nc3c2C1=O)cccc4)-c1ccccc1)C
InChI:   InChI=1/C24H21N5O2/c1-15-25-22-20(24(30)28(15)14-17-10-7-13-31-17)21-23(29(22)16-8-3-2-4-9-16)27-19-12-6-5-11-18(19)26-21/h2-6,8-9,11-12,17H,7,10,13-14H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=136.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.465 g/mol  logS: -6.08449  SlogP: 4.2584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588715  Sterimol/B1: 2.47377  Sterimol/B2: 4.94821  Sterimol/B3: 5.48755
  Sterimol/B4: 8.55055  Sterimol/L: 17.3827 
 
 Surface and Volume Properties
  Accessible surface: 674.822  Positive charged surface: 428.824  Negative charged surface: 245.998  Volume: 388.125
  Hydrophobic surface: 592.615  Hydrophilic surface: 82.207
 
 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.