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AURORAFEINCHEMIE-ZINC04028619

 MMsINC code: MMs00462968
Type: Neutral
Formula: C19H25N3O
SMILES:   O=C(N1CCc2[nH]c3c(c2C1)cccc3)CN1CC(CCC1)C
InChI:   InChI=1/C19H25N3O/c1-14-5-4-9-21(11-14)13-19(23)22-10-8-18-16(12-22)15-6-2-3-7-17(15)20-18/h2-3,6-7,14,20H,4-5,8-13H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -2.90552  SlogP: 3.05087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492042  Sterimol/B1: 2.28065  Sterimol/B2: 3.45638  Sterimol/B3: 5.06796
  Sterimol/B4: 5.42243  Sterimol/L: 18.0387 
 
 Surface and Volume Properties
  Accessible surface: 578.41  Positive charged surface: 424.876  Negative charged surface: 148.019  Volume: 319.75
  Hydrophobic surface: 497.207  Hydrophilic surface: 81.203
 
 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


MMs00462969
AURORAFEINCHEMIE-ZINC04028619