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NCID-ZINC05582525

 MMsINC code: MMs02478203
Type: Neutral
Formula: C27H26N3O+
SMILES:   O(C)c1cc(N(C)C)ccc1\C=C/1\c2c(-n3[n+](C)c(cc\13)-c1ccccc1)cc
cc2
InChI:   InChI=1/C27H26N3O/c1-28(2)21-15-14-20(27(17-21)31-4)16-23-22-12-8-9-13-24(22)30-26(23)18-25(29(30)3)19-10-6-5-7-11-19/h5-18H,1-4H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.525 g/mol  logS: -6.31357  SlogP: 5.12219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741723  Sterimol/B1: 3.76838  Sterimol/B2: 4.11729  Sterimol/B3: 7.04467
  Sterimol/B4: 8.36619  Sterimol/L: 15.4338 
 
 Surface and Volume Properties
  Accessible surface: 693.853  Positive charged surface: 488.469  Negative charged surface: 205.384  Volume: 418.75
  Hydrophobic surface: 662.583  Hydrophilic surface: 31.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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: no related molecules available.