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ENAMINE-ZINC03536082

 MMsINC code: MMs01496192
Type: Neutral
Formula: C21H25N3O4
SMILES:   O(C(=O)c1ccc(NC(=O)N)cc1)C(C(=O)Nc1ccc(cc1)C(CC)C)C
InChI:   InChI=1/C21H25N3O4/c1-4-13(2)15-5-9-17(10-6-15)23-19(25)14(3)28-20(26)16-7-11-18(12-8-16)24-21(22)27/h5-14H,4H2,1-3H3,(H,23,25)(H3,22,24,27)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -6.25913  SlogP: 3.8747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247516  Sterimol/B1: 3.08308  Sterimol/B2: 3.2119  Sterimol/B3: 4.18043
  Sterimol/B4: 6.12869  Sterimol/L: 23.3733 
 
 Surface and Volume Properties
  Accessible surface: 699.841  Positive charged surface: 440.642  Negative charged surface: 259.199  Volume: 371.5
  Hydrophobic surface: 442.857  Hydrophilic surface: 256.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.