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ENAMINE-ZINC01830115

 MMsINC code: MMs01244962
Type: Neutral
Formula: C25H24BrN3O
SMILES:   Brc1cc(\C=N/N2CCN(CC2)C2c3c(-c4c2cccc4)cccc3)c(OC)cc1
InChI:   InChI=1/C25H24BrN3O/c1-30-24-11-10-19(26)16-18(24)17-27-29-14-12-28(13-15-29)25-22-8-4-2-6-20(22)21-7-3-5-9-23(21)25/h2-11,16-17,25H,12-15H2,1H3/b27-17-

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Potential Energy
Epot(MMFF94)=205.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.391 g/mol  logS: -6.76281  SlogP: 5.2747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605978  Sterimol/B1: 3.75216  Sterimol/B2: 4.10129  Sterimol/B3: 4.93536
  Sterimol/B4: 7.04841  Sterimol/L: 17.1203 
 
 Surface and Volume Properties
  Accessible surface: 663.567  Positive charged surface: 401.356  Negative charged surface: 256.522  Volume: 411.75
  Hydrophobic surface: 624.698  Hydrophilic surface: 38.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules


MMs01244963
ENAMINE-ZINC01830115