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PUBCHEM-ZINC06266740

 MMsINC code: MMs03647997
Type: Neutral
Formula: C18H23N3
SMILES:   n1cc(ccc1)C(N1CCNCC1)c1cc(ccc1C)C
InChI:   InChI=1/C18H23N3/c1-14-5-6-15(2)17(12-14)18(16-4-3-7-20-13-16)21-10-8-19-9-11-21/h3-7,12-13,18-19H,8-11H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.403 g/mol  logS: -2.62971  SlogP: 2.78854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.341758  Sterimol/B1: 2.55246  Sterimol/B2: 2.98592  Sterimol/B3: 6.11256
  Sterimol/B4: 8.78804  Sterimol/L: 12.2886 
 
 Surface and Volume Properties
  Accessible surface: 523.364  Positive charged surface: 394.613  Negative charged surface: 128.751  Volume: 298.125
  Hydrophobic surface: 474.91  Hydrophilic surface: 48.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs03647998
PUBCHEM-ZINC06266740