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ENAMINE-ZINC03445065

 MMsINC code: MMs01446772
Type: Neutral
Formula: C25H31N3O3
SMILES:   O1CCN(CC1)c1ccc(NC(=O)C2CC(=O)N(C2)c2ccccc2C(CC)C)cc1
InChI:   InChI=1/C25H31N3O3/c1-3-18(2)22-6-4-5-7-23(22)28-17-19(16-24(28)29)25(30)26-20-8-10-21(11-9-20)27-12-14-31-15-13-27/h4-11,18-19H,3,12-17H2,1-2H3,(H,26,30)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -5.18967  SlogP: 4.0283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569095  Sterimol/B1: 2.41061  Sterimol/B2: 3.34135  Sterimol/B3: 4.55943
  Sterimol/B4: 8.13494  Sterimol/L: 20.7254 
 
 Surface and Volume Properties
  Accessible surface: 713.215  Positive charged surface: 494.538  Negative charged surface: 218.678  Volume: 420.25
  Hydrophobic surface: 586.169  Hydrophilic surface: 127.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.