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ANALYTICONDISCOVERY-ZINC04222639

 MMsINC code: MMs00031118
Type: Neutral
Formula: C24H34N2O3
SMILES:   o1cccc1CNC(=O)C(C)C1Cc2c(CC1)c(cc(OCCN(C)C)c2C)C
InChI:   InChI=1/C24H34N2O3/c1-16-13-23(29-12-10-26(4)5)18(3)22-14-19(8-9-21(16)22)17(2)24(27)25-15-20-7-6-11-28-20/h6-7,11,13,17,19H,8-10,12,14-15H2,1-5H3,(H,25,27)/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.547 g/mol  logS: -5.18062  SlogP: 4.16058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335925  Sterimol/B1: 2.0853  Sterimol/B2: 3.18256  Sterimol/B3: 4.04406
  Sterimol/B4: 9.66584  Sterimol/L: 20.6917 
 
 Surface and Volume Properties
  Accessible surface: 739.168  Positive charged surface: 538.49  Negative charged surface: 200.679  Volume: 414.75
  Hydrophobic surface: 669.848  Hydrophilic surface: 69.32
 
 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


MMs00031119
ANALYTICONDISCOVERY-ZINC04222639