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COMGENEX-ZINC00320749

 MMsINC code: MMs01122124
Type: Neutral
Formula: C19H21N3O
SMILES:   Oc1ccccc1-c1nc2n(C=CC=C2)c1NC1CCCCC1
InChI:   InChI=1/C19H21N3O/c23-16-11-5-4-10-15(16)18-19(20-14-8-2-1-3-9-14)22-13-7-6-12-17(22)21-18/h4-7,10-14,20,23H,1-3,8-9H2

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Potential Energy
Epot(MMFF94)=188.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -4.22781  SlogP: 4.4978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546186  Sterimol/B1: 2.54075  Sterimol/B2: 3.2634  Sterimol/B3: 3.27484
  Sterimol/B4: 9.32797  Sterimol/L: 14.6212 
 
 Surface and Volume Properties
  Accessible surface: 532.91  Positive charged surface: 344.402  Negative charged surface: 188.509  Volume: 302.125
  Hydrophobic surface: 481.899  Hydrophilic surface: 51.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.