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IFLAB-ZINC04123470

 MMsINC code: MMs02019408
Type: Tautomer
Formula: C19H21N3
SMILES:   [nH]1c2c(cccc2)c(C(N2CCCC2)c2ncccc2)c1C
InChI:   InChI=1/C19H21N3/c1-14-18(15-8-2-3-9-16(15)21-14)19(22-12-6-7-13-22)17-10-4-5-11-20-17/h2-5,8-11,19,21H,6-7,12-13H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.398 g/mol  logS: -3.07468  SlogP: 4.15202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.549874  Sterimol/B1: 2.04293  Sterimol/B2: 5.16081  Sterimol/B3: 6.49338
  Sterimol/B4: 8.16307  Sterimol/L: 11.7623 
 
 Surface and Volume Properties
  Accessible surface: 531.251  Positive charged surface: 362.203  Negative charged surface: 167.002  Volume: 303.625
  Hydrophobic surface: 504.829  Hydrophilic surface: 26.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02019407
IFLAB-ZINC04123470