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NCID-ZINC01665813

 MMsINC code: MMs02301973
Type: Ionized
Formula: C24H31N2O3+
SMILES:   O1CCN(CC1)C(C([NH+]1CCOCC1)c1ccccc1)C(=O)c1ccc(cc1)C
InChI:   InChI=1/C24H30N2O3/c1-19-7-9-21(10-8-19)24(27)23(26-13-17-29-18-14-26)22(20-5-3-2-4-6-20)25-11-15-28-16-12-25/h2-10,22-23H,11-18H2,1H3/p+1/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.523 g/mol  logS: -4.28596  SlogP: 1.63042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191987  Sterimol/B1: 3.05986  Sterimol/B2: 5.19223  Sterimol/B3: 6.04261
  Sterimol/B4: 7.15412  Sterimol/L: 15.3876 
 
 Surface and Volume Properties
  Accessible surface: 649.588  Positive charged surface: 489.18  Negative charged surface: 160.408  Volume: 411.25
  Hydrophobic surface: 601.111  Hydrophilic surface: 48.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02301972
NCID-ZINC01665813