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PUBCHEM-ZINC05138968

 MMsINC code: MMs03210977
Type: Neutral
Formula: C17H22N2
SMILES:   n1c2c(cc3c1cccc3)C(NCCCC)CCC2
InChI:   InChI=1/C17H22N2/c1-2-3-11-18-16-9-6-10-17-14(16)12-13-7-4-5-8-15(13)19-17/h4-5,7-8,12,16,18H,2-3,6,9-11H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.377 g/mol  logS: -3.49845  SlogP: 4.09737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384094  Sterimol/B1: 2.54966  Sterimol/B2: 3.26197  Sterimol/B3: 3.91642
  Sterimol/B4: 7.64614  Sterimol/L: 15.914 
 
 Surface and Volume Properties
  Accessible surface: 525.125  Positive charged surface: 371.902  Negative charged surface: 148.4  Volume: 275.125
  Hydrophobic surface: 472.334  Hydrophilic surface: 52.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03210978
PUBCHEM-ZINC05138968