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ENAMINE-ZINC04123476

 MMsINC code: MMs01531361
Type: Tautomer
Formula: C20H23N3
SMILES:   [nH]1c2c(cccc2)c(C(N2CCCCC2)c2ncccc2)c1C
InChI:   InChI=1/C20H23N3/c1-15-19(16-9-3-4-10-17(16)22-15)20(18-11-5-6-12-21-18)23-13-7-2-8-14-23/h3-6,9-12,20,22H,2,7-8,13-14H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.425 g/mol  logS: -3.27645  SlogP: 4.54212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273476  Sterimol/B1: 2.27941  Sterimol/B2: 4.93928  Sterimol/B3: 6.57032
  Sterimol/B4: 7.22143  Sterimol/L: 13.694 
 
 Surface and Volume Properties
  Accessible surface: 541.729  Positive charged surface: 370.236  Negative charged surface: 169.327  Volume: 318.75
  Hydrophobic surface: 517.189  Hydrophilic surface: 24.54
 
 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:


MMs01531360
ENAMINE-ZINC04123476