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ENAMINE-ZINC03277772

 MMsINC code: MMs01346173
Type: Neutral
Formula: C24H23N3O
SMILES:   OC(c1nn(cc1CNCc1ccccc1)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H23N3O/c28-24(20-12-6-2-7-13-20)23-21(17-25-16-19-10-4-1-5-11-19)18-27(26-23)22-14-8-3-9-15-22/h1-15,18,24-25,28H,16-17H2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.468 g/mol  logS: -4.73903  SlogP: 4.8721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109208  Sterimol/B1: 2.76844  Sterimol/B2: 5.12946  Sterimol/B3: 5.25618
  Sterimol/B4: 8.68989  Sterimol/L: 16.5402 
 
 Surface and Volume Properties
  Accessible surface: 680.751  Positive charged surface: 368.675  Negative charged surface: 312.076  Volume: 379.5
  Hydrophobic surface: 600.779  Hydrophilic surface: 79.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01346174
ENAMINE-ZINC03277772