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ENAMINE-ZINC06552355

 MMsINC code: MMs01672160
Type: Neutral
Formula: C25H29N3O3
SMILES:   O=C1N(CC(=O)NC(C)c2ccc(cc2)-c2ccccc2)C(=O)NC12CCCCCC2
InChI:   InChI=1/C25H29N3O3/c1-18(19-11-13-21(14-12-19)20-9-5-4-6-10-20)26-22(29)17-28-23(30)25(27-24(28)31)15-7-2-3-8-16-25/h4-6,9-14,18H,2-3,7-8,15-17H2,1H3,(H,26,29)(H,27,31)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -6.71491  SlogP: 4.2711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376764  Sterimol/B1: 2.32857  Sterimol/B2: 2.38349  Sterimol/B3: 5.69927
  Sterimol/B4: 6.12549  Sterimol/L: 22.6568 
 
 Surface and Volume Properties
  Accessible surface: 718.317  Positive charged surface: 425.975  Negative charged surface: 280.269  Volume: 412.25
  Hydrophobic surface: 583.623  Hydrophilic surface: 134.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.