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NCID-ZINC05758912

 MMsINC code: MMs02495064
Type: Neutral
Formula: C19H28N2O
SMILES:   O=C(NC(Cc1ccccc1)C)C1CC2N(CCCC2)C1C
InChI:   InChI=1/C19H28N2O/c1-14(12-16-8-4-3-5-9-16)20-19(22)18-13-17-10-6-7-11-21(17)15(18)2/h3-5,8-9,14-15,17-18H,6-7,10-13H2,1-2H3,(H,20,22)/t14-,15-,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.446 g/mol  logS: -3.00603  SlogP: 2.99667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876998  Sterimol/B1: 3.1119  Sterimol/B2: 3.8693  Sterimol/B3: 4.6047
  Sterimol/B4: 6.34908  Sterimol/L: 14.1192 
 
 Surface and Volume Properties
  Accessible surface: 551.918  Positive charged surface: 411.869  Negative charged surface: 140.049  Volume: 323
  Hydrophobic surface: 503.142  Hydrophilic surface: 48.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02495065
NCID-ZINC05758912