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ENAMINE-ZINC04123464

 MMsINC code: MMs01531349
Type: Tautomer
Formula: C21H25N3
SMILES:   [nH]1c2c(cccc2)c(C(N2CCC(CC2)C)c2ncccc2)c1C
InChI:   InChI=1/C21H25N3/c1-15-10-13-24(14-11-15)21(19-9-5-6-12-22-19)20-16(2)23-18-8-4-3-7-17(18)20/h3-9,12,15,21,23H,10-11,13-14H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.452 g/mol  logS: -3.79167  SlogP: 4.78812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221772  Sterimol/B1: 2.49491  Sterimol/B2: 4.36049  Sterimol/B3: 6.57531
  Sterimol/B4: 7.29944  Sterimol/L: 14.7216 
 
 Surface and Volume Properties
  Accessible surface: 567.744  Positive charged surface: 386.584  Negative charged surface: 179.245  Volume: 336.875
  Hydrophobic surface: 521.83  Hydrophilic surface: 45.914
 
 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:


MMs01531348
ENAMINE-ZINC04123464