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ENAMINE-ZINC03339069

 MMsINC code: MMs01381916
Type: Neutral
Formula: C20H27N3O4
SMILES:   o1cccc1CNC(=O)CNCC(N1CCOCC1)c1ccc(OC)cc1
InChI:   InChI=1/C20H27N3O4/c1-25-17-6-4-16(5-7-17)19(23-8-11-26-12-9-23)14-21-15-20(24)22-13-18-3-2-10-27-18/h2-7,10,19,21H,8-9,11-15H2,1H3,(H,22,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -3.05717  SlogP: 1.9294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741015  Sterimol/B1: 2.21761  Sterimol/B2: 2.87238  Sterimol/B3: 5.25683
  Sterimol/B4: 8.19025  Sterimol/L: 20.3211 
 
 Surface and Volume Properties
  Accessible surface: 675.324  Positive charged surface: 482.452  Negative charged surface: 192.872  Volume: 366.875
  Hydrophobic surface: 577.17  Hydrophilic surface: 98.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01381917
ENAMINE-ZINC03339069