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CHEMDIV-ZINC06785506

 MMsINC code: MMs01023334
Type: Neutral
Formula: C19H28N4O2
SMILES:   O=C1Nc2cc(ccc2NC1C(CC)C)C(=O)N1CCN(CC1)CC
InChI:   InChI=1/C19H28N4O2/c1-4-13(3)17-18(24)21-16-12-14(6-7-15(16)20-17)19(25)23-10-8-22(5-2)9-11-23/h6-7,12-13,17,20H,4-5,8-11H2,1-3H3,(H,21,24)/t13-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.459 g/mol  logS: -3.19232  SlogP: 2.243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607556  Sterimol/B1: 3.07403  Sterimol/B2: 3.75164  Sterimol/B3: 4.93906
  Sterimol/B4: 5.03279  Sterimol/L: 18.5057 
 
 Surface and Volume Properties
  Accessible surface: 604.739  Positive charged surface: 453.202  Negative charged surface: 151.536  Volume: 343
  Hydrophobic surface: 427.46  Hydrophilic surface: 177.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01023335
CHEMDIV-ZINC06785506