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NCID-ZINC01679493

 MMsINC code: MMs02314081
Type: Neutral
Formula: C20H29N3O4
SMILES:   O(C(=O)c1c(C)c([nH]c1C)CNCc1[nH]c(C)c(C(OCC)=O)c1C)CC
InChI:   InChI=1/C20H29N3O4/c1-7-26-19(24)17-11(3)15(22-13(17)5)9-21-10-16-12(4)18(14(6)23-16)20(25)27-8-2/h21-23H,7-10H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.469 g/mol  logS: -2.45116  SlogP: 3.75248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157488  Sterimol/B1: 2.08533  Sterimol/B2: 3.98661  Sterimol/B3: 6.42951
  Sterimol/B4: 8.72493  Sterimol/L: 16.8763 
 
 Surface and Volume Properties
  Accessible surface: 737.778  Positive charged surface: 495.72  Negative charged surface: 242.057  Volume: 382.875
  Hydrophobic surface: 544.186  Hydrophilic surface: 193.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02314082
NCID-ZINC01679493