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CHEMSTAR-ZINC04553843

 MMsINC code: MMs01117557
Type: Ionized
Formula: C23H31N2O2+
SMILES:   O(CC(=O)N1CC[NH+](CC1)C1CC(CCC1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C23H30N2O2/c1-18-5-4-8-21(15-18)24-11-13-25(14-12-24)23(26)17-27-22-10-9-19-6-2-3-7-20(19)16-22/h2-3,6-7,9-10,16,18,21H,4-5,8,11-15,17H2,1H3/p+1/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.513 g/mol  logS: -5.38842  SlogP: 2.5244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032446  Sterimol/B1: 2.27486  Sterimol/B2: 2.29418  Sterimol/B3: 5.11156
  Sterimol/B4: 7.4235  Sterimol/L: 21.1365 
 
 Surface and Volume Properties
  Accessible surface: 679.451  Positive charged surface: 481.054  Negative charged surface: 187.072  Volume: 387.25
  Hydrophobic surface: 601.793  Hydrophilic surface: 77.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01117556
CHEMSTAR-ZINC04553843