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CHEMBRIDGE-ZINC02877304

 MMsINC code: MMs00732332
Type: Neutral
Formula: C18H20N4O2
SMILES:   O=C1N(C(=O)C2C1CCCC2)c1[nH]nc(n1)CCc1ccccc1
InChI:   InChI=1/C18H20N4O2/c23-16-13-8-4-5-9-14(13)17(24)22(16)18-19-15(20-21-18)11-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,19,20,21)/t13-,14+

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Potential Energy
Epot(MMFF94)=40.7111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.384 g/mol  logS: -4.00937  SlogP: 2.26944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398022  Sterimol/B1: 3.28774  Sterimol/B2: 3.38341  Sterimol/B3: 3.45325
  Sterimol/B4: 5.22772  Sterimol/L: 17.9178 
 
 Surface and Volume Properties
  Accessible surface: 578.198  Positive charged surface: 377.249  Negative charged surface: 200.949  Volume: 307.125
  Hydrophobic surface: 446.764  Hydrophilic surface: 131.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.