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ENAMINE-ZINC03337113

 MMsINC code: MMs01380588
Type: Neutral
Formula: C22H23N3O2
SMILES:   Oc1nc2c(cccc2)c(c1)C(=O)NC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C22H23N3O2/c26-21-14-19(18-8-4-5-9-20(18)24-21)22(27)23-17-10-12-25(13-11-17)15-16-6-2-1-3-7-16/h1-9,14,17H,10-13,15H2,(H,23,27)(H,24,26)

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Potential Energy
Epot(MMFF94)=70.8992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -4.28703  SlogP: 3.6012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783084  Sterimol/B1: 2.33593  Sterimol/B2: 3.90743  Sterimol/B3: 6.2488
  Sterimol/B4: 6.31783  Sterimol/L: 18.211 
 
 Surface and Volume Properties
  Accessible surface: 644.008  Positive charged surface: 407.995  Negative charged surface: 230.896  Volume: 355.625
  Hydrophobic surface: 524.069  Hydrophilic surface: 119.939
 
 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


MMs01380589
ENAMINE-ZINC03337113