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ASINEX-ZINC00272877

 MMsINC code: MMs00105013
Type: Neutral
Formula: C19H23N3O3
SMILES:   O(C)c1ccc(OC)cc1CN1CCN(CC1)C(=O)c1ccncc1
InChI:   InChI=1/C19H23N3O3/c1-24-17-3-4-18(25-2)16(13-17)14-21-9-11-22(12-10-21)19(23)15-5-7-20-8-6-15/h3-8,13H,9-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.411 g/mol  logS: -2.08227  SlogP: 2.3232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568033  Sterimol/B1: 2.42203  Sterimol/B2: 2.66405  Sterimol/B3: 4.61022
  Sterimol/B4: 7.59045  Sterimol/L: 17.9414 
 
 Surface and Volume Properties
  Accessible surface: 605.097  Positive charged surface: 481.019  Negative charged surface: 124.079  Volume: 334.125
  Hydrophobic surface: 536.803  Hydrophilic surface: 68.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00105014
ASINEX-ZINC00272877