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IFLAB-ZINC04315331

 MMsINC code: MMs02039451
Type: Tautomer
Formula: C21H25N3
SMILES:   [nH]1c2c(nc1C1CCCN(C1)Cc1cc(ccc1C)C)cccc2
InChI:   InChI=1/C21H25N3/c1-15-9-10-16(2)18(12-15)14-24-11-5-6-17(13-24)21-22-19-7-3-4-8-20(19)23-21/h3-4,7-10,12,17H,5-6,11,13-14H2,1-2H3,(H,22,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.452 g/mol  logS: -4.712  SlogP: 4.82574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554555  Sterimol/B1: 2.56283  Sterimol/B2: 2.70174  Sterimol/B3: 4.68998
  Sterimol/B4: 6.77063  Sterimol/L: 18.1422 
 
 Surface and Volume Properties
  Accessible surface: 601.908  Positive charged surface: 395.784  Negative charged surface: 206.124  Volume: 338.25
  Hydrophobic surface: 558.702  Hydrophilic surface: 43.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:


MMs02039450
IFLAB-ZINC04315331