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CHEMSTAR-ZINC04016183

 MMsINC code: MMs01087311
Type: Neutral
Formula: C30H25N4+
SMILES:   [nH+]1c2c(cccc2)c(N2CCN(CC2)c2c3c(nc4c2cccc4)cccc3)c2c1cccc2
InChI:   InChI=1/C30H24N4/c1-5-13-25-21(9-1)29(22-10-2-6-14-26(22)31-25)33-17-19-34(20-18-33)30-23-11-3-7-15-27(23)32-28-16-8-4-12-24(28)30/h1-16H,17-20H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.558 g/mol  logS: -8.02893  SlogP: 5.8351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615913  Sterimol/B1: 2.41997  Sterimol/B2: 2.59882  Sterimol/B3: 4.59925
  Sterimol/B4: 9.47759  Sterimol/L: 16.5652 
 
 Surface and Volume Properties
  Accessible surface: 713.172  Positive charged surface: 425.764  Negative charged surface: 271.734  Volume: 442.125
  Hydrophobic surface: 635.269  Hydrophilic surface: 77.903
 
 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


MMs01087312
CHEMSTAR-ZINC04016183