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MAYBRIDGE-ZINC03046066

 MMsINC code: MMs02159948
Type: Ionized
Formula: C26H26N3O+
SMILES:   O=C/1Nc2c(cccc2)\C\1=C/c1ccccc1N1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C26H25N3O/c30-26-23(22-11-5-6-12-24(22)27-26)18-21-10-4-7-13-25(21)29-16-14-28(15-17-29)19-20-8-2-1-3-9-20/h1-13,18H,14-17,19H2,(H,27,30)/p+1/b23-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.514 g/mol  logS: -5.71033  SlogP: 3.3508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132174  Sterimol/B1: 2.93875  Sterimol/B2: 4.88979  Sterimol/B3: 5.768
  Sterimol/B4: 7.61288  Sterimol/L: 15.3025 
 
 Surface and Volume Properties
  Accessible surface: 665.322  Positive charged surface: 429.918  Negative charged surface: 235.404  Volume: 407.375
  Hydrophobic surface: 573.857  Hydrophilic surface: 91.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
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Parent related molecule:


MMs02159947
MAYBRIDGE-ZINC03046066