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IBS-ZINC02157368

 MMsINC code: MMs01797035
Type: Neutral
Formula: C24H22N3+
SMILES:   [NH2+]1CCc2c([nH]c3c2cccc3)C1c1cc2c3c(n(c2cc1)C)cccc3
InChI:   InChI=1/C24H21N3/c1-27-21-9-5-3-7-17(21)19-14-15(10-11-22(19)27)23-24-18(12-13-25-23)16-6-2-4-8-20(16)26-24/h2-11,14,23,25-26H,12-13H2,1H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.461 g/mol  logS: -5.52617  SlogP: 4.47637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103266  Sterimol/B1: 2.35505  Sterimol/B2: 3.07916  Sterimol/B3: 6.18631
  Sterimol/B4: 7.414  Sterimol/L: 18.0312 
 
 Surface and Volume Properties
  Accessible surface: 627.67  Positive charged surface: 402.43  Negative charged surface: 207.77  Volume: 358.625
  Hydrophobic surface: 572.589  Hydrophilic surface: 55.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs01797036
IBS-ZINC02157368