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CHEMBLOCK-ZINC02601353

 MMsINC code: MMs00533176
Type: Neutral
Formula: C18H23N3
SMILES:   [nH]1c2c(cc(cc2)CNCCCN(C)C)c2c1cccc2
InChI:   InChI=1/C18H23N3/c1-21(2)11-5-10-19-13-14-8-9-18-16(12-14)15-6-3-4-7-17(15)20-18/h3-4,6-9,12,19-20H,5,10-11,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.403 g/mol  logS: -3.36162  SlogP: 3.6288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384955  Sterimol/B1: 2.28188  Sterimol/B2: 3.14523  Sterimol/B3: 4.56213
  Sterimol/B4: 6.79654  Sterimol/L: 18.5631 
 
 Surface and Volume Properties
  Accessible surface: 576.164  Positive charged surface: 422.652  Negative charged surface: 143.397  Volume: 301.375
  Hydrophobic surface: 528.281  Hydrophilic surface: 47.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00533177
CHEMBLOCK-ZINC02601353