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PUBCHEM-ZINC01854695

 MMsINC code: MMs02827737
Type: Neutral
Formula: C18H21N3
SMILES:   n1(NCCN(C)C)cc(c2c1cccc2)-c1ccccc1
InChI:   InChI=1/C18H21N3/c1-20(2)13-12-19-21-14-17(15-8-4-3-5-9-15)16-10-6-7-11-18(16)21/h3-11,14,19H,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.387 g/mol  logS: -3.59035  SlogP: 3.4134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454554  Sterimol/B1: 2.34016  Sterimol/B2: 3.90587  Sterimol/B3: 3.96826
  Sterimol/B4: 8.38367  Sterimol/L: 15.0312 
 
 Surface and Volume Properties
  Accessible surface: 557.373  Positive charged surface: 380.399  Negative charged surface: 172.31  Volume: 302.125
  Hydrophobic surface: 525.458  Hydrophilic surface: 31.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02827738
PUBCHEM-ZINC01854695