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ENAMINE-ZINC03557593

 MMsINC code: MMs01507332
Type: Neutral
Formula: C21H25N3O4
SMILES:   O(C(C(=O)NC(=O)NC)c1ccccc1)C(=O)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C21H25N3O4/c1-4-24(5-2)17-13-11-16(12-14-17)20(26)28-18(15-9-7-6-8-10-15)19(25)23-21(27)22-3/h6-14,18H,4-5H2,1-3H3,(H2,22,23,25,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -4.51744  SlogP: 2.982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587182  Sterimol/B1: 2.60688  Sterimol/B2: 3.92764  Sterimol/B3: 4.54649
  Sterimol/B4: 8.85358  Sterimol/L: 19.1305 
 
 Surface and Volume Properties
  Accessible surface: 694.393  Positive charged surface: 458.74  Negative charged surface: 235.654  Volume: 376.25
  Hydrophobic surface: 509.858  Hydrophilic surface: 184.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.