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ENAMINE-ZINC05965618

 MMsINC code: MMs01648907
Type: Neutral
Formula: C19H30N4O2
SMILES:   O=C(NCC(=O)Nc1cccc(C)c1C)CN1CCN(CC1)CCC
InChI:   InChI=1/C19H30N4O2/c1-4-8-22-9-11-23(12-10-22)14-19(25)20-13-18(24)21-17-7-5-6-15(2)16(17)3/h5-7H,4,8-14H2,1-3H3,(H,20,25)(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.475 g/mol  logS: -2.86753  SlogP: 1.38574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264663  Sterimol/B1: 2.57616  Sterimol/B2: 2.801  Sterimol/B3: 4.45815
  Sterimol/B4: 5.61065  Sterimol/L: 22.4446 
 
 Surface and Volume Properties
  Accessible surface: 673.303  Positive charged surface: 508.797  Negative charged surface: 164.506  Volume: 357.75
  Hydrophobic surface: 563.56  Hydrophilic surface: 109.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01648908
ENAMINE-ZINC05965618