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NCID-ZINC01599755

 MMsINC code: MMs02252997
Type: Tautomer
Formula: C23H25N3
SMILES:   n1c2c(cccc2)c(cc1)\C=C\c1ccc(N2CCN(CC2)CC)cc1
InChI:   InChI=1/C23H25N3/c1-2-25-15-17-26(18-16-25)21-11-8-19(9-12-21)7-10-20-13-14-24-23-6-4-3-5-22(20)23/h3-14H,2,15-18H2,1H3/b10-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.474 g/mol  logS: -5.14895  SlogP: 4.5471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178754  Sterimol/B1: 2.35638  Sterimol/B2: 4.64693  Sterimol/B3: 4.75652
  Sterimol/B4: 5.19221  Sterimol/L: 20.8925 
 
 Surface and Volume Properties
  Accessible surface: 646.731  Positive charged surface: 429.003  Negative charged surface: 211.484  Volume: 359
  Hydrophobic surface: 588.051  Hydrophilic surface: 58.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02252996
NCID-ZINC01599755