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ASINEX-ZINC04912442

 MMsINC code: MMs00404047
Type: Neutral
Formula: C21H21N5O3
SMILES:   O=C1N(CC(=O)c2ccccc2)C(=O)N(c2nc3n(c12)C(C)=C(N3CC=C)C)C
InChI:   InChI=1/C21H21N5O3/c1-5-11-24-13(2)14(3)26-17-18(22-20(24)26)23(4)21(29)25(19(17)28)12-16(27)15-9-7-6-8-10-15/h5-10H,1,11-12H2,2-4H3

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Potential Energy
Epot(MMFF94)=59.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.431 g/mol  logS: -4.61344  SlogP: 2.9924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677124  Sterimol/B1: 2.66045  Sterimol/B2: 2.93312  Sterimol/B3: 4.50126
  Sterimol/B4: 8.65869  Sterimol/L: 18.3582 
 
 Surface and Volume Properties
  Accessible surface: 661.051  Positive charged surface: 402.012  Negative charged surface: 259.039  Volume: 368
  Hydrophobic surface: 491.137  Hydrophilic surface: 169.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.