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NCID-ZINC05856236

 MMsINC code: MMs02508774
Type: Neutral
Formula: C18H21N3O
SMILES:   [O-][n+]1c2c(cccc2)c(NCCCN(C)C)c2c1cccc2
InChI:   InChI=1/C18H21N3O/c1-20(2)13-7-12-19-18-14-8-3-5-10-16(14)21(22)17-11-6-4-9-15(17)18/h3-6,8-11,19H,7,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.386 g/mol  logS: -4.04951  SlogP: 2.99  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558156  Sterimol/B1: 2.13288  Sterimol/B2: 4.22232  Sterimol/B3: 5.32459
  Sterimol/B4: 6.79463  Sterimol/L: 15.2749 
 
 Surface and Volume Properties
  Accessible surface: 555.434  Positive charged surface: 380.609  Negative charged surface: 164.937  Volume: 302.75
  Hydrophobic surface: 505.588  Hydrophilic surface: 49.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs02508775
NCID-ZINC05856236