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ENAMINE-ZINC04475996

 MMsINC code: MMs01540144
Type: Neutral
Formula: C24H31N3O3
SMILES:   O=C1N(CC(=O)NC(C)C23CC4CC(C2)CC(C3)C4)C(=O)NC1(C)c1ccccc1
InChI:   InChI=1/C24H31N3O3/c1-15(24-11-16-8-17(12-24)10-18(9-16)13-24)25-20(28)14-27-21(29)23(2,26-22(27)30)19-6-4-3-5-7-19/h3-7,15-18H,8-14H2,1-2H3,(H,25,28)(H,26,30)/t15-,16-,17+,18-,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.53 g/mol  logS: -6.3471  SlogP: 3.4862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979737  Sterimol/B1: 1.969  Sterimol/B2: 4.36546  Sterimol/B3: 5.70401
  Sterimol/B4: 6.84516  Sterimol/L: 17.1557 
 
 Surface and Volume Properties
  Accessible surface: 662.3  Positive charged surface: 447.72  Negative charged surface: 214.58  Volume: 398.875
  Hydrophobic surface: 518.299  Hydrophilic surface: 144.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.