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PUBCHEM-ZINC04679232

 MMsINC code: MMs03154292
Type: Neutral
Formula: C19H29N3O2
SMILES:   O(CC)c1ccc(cc1)-c1n(CCOC)c(nc1)NCCC(C)C
InChI:   InChI=1/C19H29N3O2/c1-5-24-17-8-6-16(7-9-17)18-14-21-19(20-11-10-15(2)3)22(18)12-13-23-4/h6-9,14-15H,5,10-13H2,1-4H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.46 g/mol  logS: -4.75614  SlogP: 4.3196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202566  Sterimol/B1: 2.85612  Sterimol/B2: 3.19425  Sterimol/B3: 3.47435
  Sterimol/B4: 7.94075  Sterimol/L: 20.7104 
 
 Surface and Volume Properties
  Accessible surface: 666.554  Positive charged surface: 517.013  Negative charged surface: 149.541  Volume: 352.875
  Hydrophobic surface: 552.02  Hydrophilic surface: 114.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.