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IFLAB-ZINC04247768

 MMsINC code: MMs02028687
Type: Tautomer
Formula: C20H23N3
SMILES:   [nH]1c2c(cccc2)c(C(N2CCCCC2)c2ccncc2)c1C
InChI:   InChI=1/C20H23N3/c1-15-19(17-7-3-4-8-18(17)22-15)20(16-9-11-21-12-10-16)23-13-5-2-6-14-23/h3-4,7-12,20,22H,2,5-6,13-14H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.425 g/mol  logS: -3.12353  SlogP: 4.54212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295733  Sterimol/B1: 2.26236  Sterimol/B2: 4.86281  Sterimol/B3: 6.57244
  Sterimol/B4: 6.80486  Sterimol/L: 13.6873 
 
 Surface and Volume Properties
  Accessible surface: 534.829  Positive charged surface: 385.548  Negative charged surface: 146.543  Volume: 316.875
  Hydrophobic surface: 493.461  Hydrophilic surface: 41.368
 
 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:


MMs02028686
IFLAB-ZINC04247768