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IBS-ZINC05246247

 MMsINC code: MMs01934060
Type: Neutral
Formula: C18H22N4O2
SMILES:   O(CCNC=1n2ncc(c2N=C(C=1)C)-c1ccc(cc1)C)CCO
InChI:   InChI=1/C18H22N4O2/c1-13-3-5-15(6-4-13)16-12-20-22-17(11-14(2)21-18(16)22)19-7-9-24-10-8-23/h3-6,11-12,19,23H,7-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=115.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.4 g/mol  logS: -3.8727  SlogP: 2.36142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401288  Sterimol/B1: 3.42066  Sterimol/B2: 3.66821  Sterimol/B3: 3.70762
  Sterimol/B4: 6.95445  Sterimol/L: 18.5957 
 
 Surface and Volume Properties
  Accessible surface: 637.772  Positive charged surface: 460.822  Negative charged surface: 176.95  Volume: 322.25
  Hydrophobic surface: 538.02  Hydrophilic surface: 99.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.