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ENAMINE-ZINC04477599

 MMsINC code: MMs01540558
Type: Neutral
Formula: C25H25N3O3
SMILES:   O=C1N(CC(=O)N(Cc2ccc(cc2)C)C)C(=O)NC1(C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H25N3O3/c1-17-11-13-18(14-12-17)15-27(3)22(29)16-28-23(30)25(2,26-24(28)31)21-10-6-8-19-7-4-5-9-20(19)21/h4-14H,15-16H2,1-3H3,(H,26,31)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -6.31588  SlogP: 4.15172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155005  Sterimol/B1: 2.45023  Sterimol/B2: 4.06775  Sterimol/B3: 5.56881
  Sterimol/B4: 9.57793  Sterimol/L: 14.3259 
 
 Surface and Volume Properties
  Accessible surface: 693.053  Positive charged surface: 421.66  Negative charged surface: 262.212  Volume: 405.5
  Hydrophobic surface: 573.621  Hydrophilic surface: 119.432
 
 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.