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IBS-ZINC02395474

 MMsINC code: MMs01850072
Type: Neutral
Formula: C20H21N5O2
SMILES:   O=C1N(C(=O)C2C1CC=CC2)c1nc2n(n1)C(CC(N2)C)c1ccccc1
InChI:   InChI=1/C20H21N5O2/c1-12-11-16(13-7-3-2-4-8-13)25-19(21-12)22-20(23-25)24-17(26)14-9-5-6-10-15(14)18(24)27/h2-8,12,14-16H,9-11H2,1H3,(H,21,22,23)/t12-,14-,15+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=53.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.421 g/mol  logS: -3.88676  SlogP: 2.6227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104278  Sterimol/B1: 2.53485  Sterimol/B2: 2.53727  Sterimol/B3: 5.04405
  Sterimol/B4: 9.45644  Sterimol/L: 13.9963 
 
 Surface and Volume Properties
  Accessible surface: 605.141  Positive charged surface: 391.288  Negative charged surface: 213.853  Volume: 337.125
  Hydrophobic surface: 431.62  Hydrophilic surface: 173.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.