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ENAMINE-ZINC06948093

MMsINC code: MMs01716510

Type: Tautomer
Formula: C25H33N3O3
SMILES:   O(CC)c1ccc(cc1)C(=O)NC(C(C)C)C(=O)N1CCN(CC1c1ccccc1)C
InChI:   InChI=1/C25H33N3O3/c1-5-31-21-13-11-20(12-14-21)24(29)26-23(18(2)3)25(30)28-16-15-27(4)17-22(28)19-9-7-6-8-10-19/h6-14,18,22-23H,5,15-17H2,1-4H3,(H,26,29)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=168.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -4.52056  SlogP: 3.4505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986804  Sterimol/B1: 3.96959  Sterimol/B2: 5.44521  Sterimol/B3: 5.48709
  Sterimol/B4: 7.13079  Sterimol/L: 19.4895 
 
 Surface and Volume Properties
  Accessible surface: 730.599  Positive charged surface: 518.717  Negative charged surface: 211.882  Volume: 429.75
  Hydrophobic surface: 637.329  Hydrophilic surface: 93.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01716509
ENAMINE-ZINC06948093