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ENAMINE-ZINC03254737

 MMsINC code: MMs01332811
Type: Neutral
Formula: C27H27N3O4
SMILES:   o1cccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(cc1)C(OCCN(CC)CC)=O
InChI:   InChI=1/C27H27N3O4/c1-3-30(4-2)15-17-34-27(32)19-11-13-20(14-12-19)28-26(31)22-18-24(25-10-7-16-33-25)29-23-9-6-5-8-21(22)23/h5-14,16,18H,3-4,15,17H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.53 g/mol  logS: -6.84008  SlogP: 5.2457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546306  Sterimol/B1: 3.69608  Sterimol/B2: 4.97538  Sterimol/B3: 5.43215
  Sterimol/B4: 7.35214  Sterimol/L: 21.5947 
 
 Surface and Volume Properties
  Accessible surface: 795.462  Positive charged surface: 478.328  Negative charged surface: 311.393  Volume: 443.5
  Hydrophobic surface: 663.621  Hydrophilic surface: 131.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01332812
ENAMINE-ZINC03254737