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IBS-ZINC00190254

 MMsINC code: MMs01731868
Type: Neutral
Formula: C19H29N3O3
SMILES:   Oc1c(c2c(n(C)c(C)c2C(OCC)=O)cc1CN(C)C)CN(C)C
InChI:   InChI=1/C19H29N3O3/c1-8-25-19(24)16-12(2)22(7)15-9-13(10-20(3)4)18(23)14(17(15)16)11-21(5)6/h9,23H,8,10-11H2,1-7H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.459 g/mol  logS: -1.97207  SlogP: 3.38422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073507  Sterimol/B1: 2.9608  Sterimol/B2: 4.40549  Sterimol/B3: 4.88507
  Sterimol/B4: 6.82353  Sterimol/L: 16.205 
 
 Surface and Volume Properties
  Accessible surface: 612.565  Positive charged surface: 504.652  Negative charged surface: 103.082  Volume: 357.125
  Hydrophobic surface: 520.268  Hydrophilic surface: 92.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01731869
IBS-ZINC00190254