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ENAMINE-ZINC01830115

 MMsINC code: MMs01244963
Type: Ionized
Formula: C25H25BrN3O+
SMILES:   Brc1cc(\C=N/N2CC[NH+](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/p+1/b27-17-

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Potential Energy
Epot(MMFF94)=124.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.399 g/mol  logS: -6.73842  SlogP: 3.8576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648662  Sterimol/B1: 3.17498  Sterimol/B2: 3.81541  Sterimol/B3: 4.51497
  Sterimol/B4: 8.59857  Sterimol/L: 17.1686 
 
 Surface and Volume Properties
  Accessible surface: 711.239  Positive charged surface: 437.972  Negative charged surface: 267.566  Volume: 427.25
  Hydrophobic surface: 678.175  Hydrophilic surface: 33.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs01244962
ENAMINE-ZINC01830115