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NCID-ZINC01613478

 MMsINC code: MMs02263606
Type: Neutral
Formula: C24H23N3O
SMILES:   O=C(NCCN(C)C)c1c2nc(c3c(c2ccc1)cccc3)-c1ccccc1
InChI:   InChI=1/C24H23N3O/c1-27(2)16-15-25-24(28)21-14-8-13-20-18-11-6-7-12-19(18)22(26-23(20)21)17-9-4-3-5-10-17/h3-14H,15-16H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.468 g/mol  logS: -6.2905  SlogP: 4.3464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236693  Sterimol/B1: 2.43406  Sterimol/B2: 3.82889  Sterimol/B3: 6.54644
  Sterimol/B4: 6.97694  Sterimol/L: 18.2143 
 
 Surface and Volume Properties
  Accessible surface: 665.321  Positive charged surface: 433.62  Negative charged surface: 210.885  Volume: 374.125
  Hydrophobic surface: 614.977  Hydrophilic surface: 50.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02263607
NCID-ZINC01613478