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IFLAB-ZINC04554447

 MMsINC code: MMs02059177
Type: Neutral
Formula: C20H29N3O5
SMILES:   O1CCN(CC1)C(CNC(=O)C(=O)NCCCCC)c1cc2OCOc2cc1
InChI:   InChI=1/C20H29N3O5/c1-2-3-4-7-21-19(24)20(25)22-13-16(23-8-10-26-11-9-23)15-5-6-17-18(12-15)28-14-27-17/h5-6,12,16H,2-4,7-11,13-14H2,1H3,(H,21,24)(H,22,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.468 g/mol  logS: -3.40747  SlogP: 1.3067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349532  Sterimol/B1: 3.59004  Sterimol/B2: 4.17647  Sterimol/B3: 4.43805
  Sterimol/B4: 5.65477  Sterimol/L: 22.297 
 
 Surface and Volume Properties
  Accessible surface: 690.239  Positive charged surface: 525.5  Negative charged surface: 164.739  Volume: 376.375
  Hydrophobic surface: 503.925  Hydrophilic surface: 186.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02059178
IFLAB-ZINC04554447