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NCID-ZINC01577014

 MMsINC code: MMs02235410
Type: Neutral
Formula: C29H22N3+
SMILES:   [NH2+]=C(Nc1c2c(c3c(c1)cccc3)cccc2)Nc1c2c(c3c(c1)cccc3)cccc2
InChI:   InChI=1/C29H21N3/c30-29(31-27-17-19-9-1-3-11-21(19)23-13-5-7-15-25(23)27)32-28-18-20-10-2-4-12-22(20)24-14-6-8-16-26(24)28/h1-18H,(H3,30,31,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.516 g/mol  logS: -10.9399  SlogP: 5.9385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099285  Sterimol/B1: 2.4821  Sterimol/B2: 3.59176  Sterimol/B3: 5.70123
  Sterimol/B4: 9.01354  Sterimol/L: 18.4208 
 
 Surface and Volume Properties
  Accessible surface: 703.775  Positive charged surface: 367.81  Negative charged surface: 294.766  Volume: 415.25
  Hydrophobic surface: 632.624  Hydrophilic surface: 71.151
 
 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


MMs02235411
NCID-ZINC01577014