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ENAMINE-ZINC03277774

 MMsINC code: MMs01346176
Type: Ionized
Formula: C24H24N3O+
SMILES:   OC(c1nn(cc1C[NH2+]Cc1ccccc1)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H23N3O/c28-24(20-12-6-2-7-13-20)23-21(17-25-16-19-10-4-1-5-11-19)18-27(26-23)22-14-8-3-9-15-22/h1-15,18,24-25,28H,16-17H2/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.476 g/mol  logS: -4.71464  SlogP: 3.8459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116899  Sterimol/B1: 3.13756  Sterimol/B2: 3.37146  Sterimol/B3: 5.57249
  Sterimol/B4: 8.06202  Sterimol/L: 16.727 
 
 Surface and Volume Properties
  Accessible surface: 633.299  Positive charged surface: 371.104  Negative charged surface: 262.195  Volume: 383
  Hydrophobic surface: 560.838  Hydrophilic surface: 72.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01346175
ENAMINE-ZINC03277774