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CHEMBRIDGE-ZINC00386358

 MMsINC code: MMs00611881
Type: Neutral
Formula: C18H21N5O
SMILES:   O(CC)c1ccc(cc1)CNc1ccc(cc1)CNc1[nH]ncn1
InChI:   InChI=1/C18H21N5O/c1-2-24-17-9-5-15(6-10-17)11-19-16-7-3-14(4-8-16)12-20-18-21-13-22-23-18/h3-10,13,19H,2,11-12H2,1H3,(H2,20,21,22,23)

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Potential Energy
Epot(MMFF94)=73.6474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.4 g/mol  logS: -4.09143  SlogP: 3.9604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276753  Sterimol/B1: 3.10937  Sterimol/B2: 3.49947  Sterimol/B3: 3.69033
  Sterimol/B4: 5.08192  Sterimol/L: 22.0482 
 
 Surface and Volume Properties
  Accessible surface: 631.989  Positive charged surface: 428.389  Negative charged surface: 203.6  Volume: 323.75
  Hydrophobic surface: 436.975  Hydrophilic surface: 195.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.