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ENAMINE-ZINC02660542

 MMsINC code: MMs01281867
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.307 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: 0.0350065  Sterimol/B1: 4.20676  Sterimol/B2: 4.57999  Sterimol/B3: 5.20447
  Sterimol/B4: 5.53542  Sterimol/L: 24.3313 
 
 Surface and Volume Properties
  Accessible surface: 805.064  Positive charged surface: 567.966  Negative charged surface: 237.098  Volume: 463.75
  Hydrophobic surface: 629.927  Hydrophilic surface: 175.137
 
 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


MMs01281868
ENAMINE-ZINC02660542