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ENAMINE-ZINC02660541

 MMsINC code: MMs01281865
Type: Neutral
Formula: C27H33N3O5
SMILES:   O1CCN(CC1)C(CNC(=O)c1cc2c(cc1)C(=O)N(CCC(C)C)C2=O)c1ccc(OC)c
c1
InChI:   InChI=1/C27H33N3O5/c1-18(2)10-11-30-26(32)22-9-6-20(16-23(22)27(30)33)25(31)28-17-24(29-12-14-35-15-13-29)19-4-7-21(34-3)8-5-19/h4-9,16,18,24H,10-15,17H2,1-3H3,(H,28,31)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.577 g/mol  logS: -5.64793  SlogP: 3.2361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328225  Sterimol/B1: 3.15245  Sterimol/B2: 4.44122  Sterimol/B3: 6.74906
  Sterimol/B4: 7.26079  Sterimol/L: 22.2298 
 
 Surface and Volume Properties
  Accessible surface: 808.634  Positive charged surface: 574.617  Negative charged surface: 234.017  Volume: 466.25
  Hydrophobic surface: 628.165  Hydrophilic surface: 180.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs01281866
ENAMINE-ZINC02660541