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ENAMINE-ZINC06850031

 MMsINC code: MMs01705595
Type: Neutral
Formula: C23H29N3O5
SMILES:   O(C)c1ccc(cc1)CNC(=O)C(OC(=O)c1ccc(cc1)CNC(=O)NC(C)C)C
InChI:   InChI=1/C23H29N3O5/c1-15(2)26-23(29)25-14-17-5-9-19(10-6-17)22(28)31-16(3)21(27)24-13-18-7-11-20(30-4)12-8-18/h5-12,15-16H,13-14H2,1-4H3,(H,24,27)(H2,25,26,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.501 g/mol  logS: -4.72644  SlogP: 3.2973  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0294773  Sterimol/B1: 2.39617  Sterimol/B2: 2.92913  Sterimol/B3: 4.91538
  Sterimol/B4: 7.39859  Sterimol/L: 25.9685 
 
 Surface and Volume Properties
  Accessible surface: 801.139  Positive charged surface: 536.404  Negative charged surface: 264.735  Volume: 421
  Hydrophobic surface: 583.419  Hydrophilic surface: 217.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.