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CHEMBRIDGE-ZINC02260548

 MMsINC code: MMs00705515
Type: Neutral
Formula: C28H22N3+
SMILES:   [nH+]1c2n(cc1-c1ccc(cc1)-c1ccccc1)-c1c(N2Cc2ccccc2)cccc1
InChI:   InChI=1/C28H21N3/c1-3-9-21(10-4-1)19-30-26-13-7-8-14-27(26)31-20-25(29-28(30)31)24-17-15-23(16-18-24)22-11-5-2-6-12-22/h1-18,20H,19H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.505 g/mol  logS: -8.97955  SlogP: 6.5435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339945  Sterimol/B1: 2.32318  Sterimol/B2: 3.47131  Sterimol/B3: 4.22888
  Sterimol/B4: 10.7187  Sterimol/L: 19.747 
 
 Surface and Volume Properties
  Accessible surface: 706.568  Positive charged surface: 419.66  Negative charged surface: 281.042  Volume: 413
  Hydrophobic surface: 659.871  Hydrophilic surface: 46.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00705516
CHEMBRIDGE-ZINC02260548