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ENAMINE-ZINC04601014

 MMsINC code: MMs01550266
Type: Neutral
Formula: C25H29N3O3
SMILES:   O=C1N(CC(=O)N(C)C2CCCCC2)C(=O)NC1(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C25H29N3O3/c1-27(21-15-9-4-10-16-21)22(29)18-28-23(30)25(26-24(28)31,20-13-7-3-8-14-20)17-19-11-5-2-6-12-19/h2-3,5-8,11-14,21H,4,9-10,15-18H2,1H3,(H,26,31)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -5.16948  SlogP: 3.77897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991081  Sterimol/B1: 2.00331  Sterimol/B2: 4.24353  Sterimol/B3: 4.34688
  Sterimol/B4: 8.58678  Sterimol/L: 18.1053 
 
 Surface and Volume Properties
  Accessible surface: 663.516  Positive charged surface: 434.669  Negative charged surface: 228.847  Volume: 412.875
  Hydrophobic surface: 585.003  Hydrophilic surface: 78.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.