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VITASM-ZINC04678760

 MMsINC code: MMs03955556
Type: Neutral
Formula: C25H25N3
SMILES:   [nH]1ncc(CN(Cc2ccccc2)CCc2ccccc2)c1-c1ccccc1
InChI:   InChI=1/C25H25N3/c1-4-10-21(11-5-1)16-17-28(19-22-12-6-2-7-13-22)20-24-18-26-27-25(24)23-14-8-3-9-15-23/h1-15,18H,16-17,19-20H2,(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.496 g/mol  logS: -5.68482  SlogP: 5.85437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069557  Sterimol/B1: 2.487  Sterimol/B2: 3.00871  Sterimol/B3: 4.11707
  Sterimol/B4: 10.2238  Sterimol/L: 14.543 
 
 Surface and Volume Properties
  Accessible surface: 613.648  Positive charged surface: 344.751  Negative charged surface: 268.897  Volume: 380.75
  Hydrophobic surface: 537.82  Hydrophilic surface: 75.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03955557
VITASM-ZINC04678760