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ENAMINE-ZINC03610431

 MMsINC code: MMs01523823
Type: Neutral
Formula: C20H27N3O4
SMILES:   O(C)c1ccccc1CNC(=O)CN1C(=O)C(NC1=O)(C)C1CCCCC1
InChI:   InChI=1/C20H27N3O4/c1-20(15-9-4-3-5-10-15)18(25)23(19(26)22-20)13-17(24)21-12-14-8-6-7-11-16(14)27-2/h6-8,11,15H,3-5,9-10,12-13H2,1-2H3,(H,21,24)(H,22,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -4.52692  SlogP: 2.4686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671525  Sterimol/B1: 1.9808  Sterimol/B2: 3.77057  Sterimol/B3: 5.60446
  Sterimol/B4: 6.64034  Sterimol/L: 19.1066 
 
 Surface and Volume Properties
  Accessible surface: 644.178  Positive charged surface: 451.15  Negative charged surface: 193.028  Volume: 359.875
  Hydrophobic surface: 499.822  Hydrophilic surface: 144.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.