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PUBCHEM-ZINC06349975

 MMsINC code: MMs03679961
Type: Neutral
Formula: C19H27N3O
SMILES:   O=C(N)c1c(-c2cccnc2)c(n(C(C(C)C)C)c1C)CCC
InChI:   InChI=1/C19H27N3O/c1-6-8-16-18(15-9-7-10-21-11-15)17(19(20)23)14(5)22(16)13(4)12(2)3/h7,9-13H,6,8H2,1-5H3,(H2,20,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.445 g/mol  logS: -3.5442  SlogP: 4.22239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177199  Sterimol/B1: 2.11044  Sterimol/B2: 4.15358  Sterimol/B3: 4.19416
  Sterimol/B4: 10.1446  Sterimol/L: 14.5665 
 
 Surface and Volume Properties
  Accessible surface: 566.875  Positive charged surface: 396.403  Negative charged surface: 170.472  Volume: 333
  Hydrophobic surface: 387.14  Hydrophilic surface: 179.735
 
 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: no related molecules available.