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IBS-ZINC04746272

MMsINC code: MMs01891526

Type: Ionized
Formula: C23H29N2O+
SMILES:   O=C(N1CCc2c(C1)cccc2)C1CCC[NH+](C1)Cc1cc(ccc1)C
InChI:   InChI=1/C23H28N2O/c1-18-6-4-7-19(14-18)15-24-12-5-10-22(16-24)23(26)25-13-11-20-8-2-3-9-21(20)17-25/h2-4,6-9,14,22H,5,10-13,15-17H2,1H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.2935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.498 g/mol  logS: -4.03307  SlogP: 2.90759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779492  Sterimol/B1: 2.50202  Sterimol/B2: 2.7636  Sterimol/B3: 5.94752
  Sterimol/B4: 6.88248  Sterimol/L: 18.5188 
 
 Surface and Volume Properties
  Accessible surface: 651.008  Positive charged surface: 452.835  Negative charged surface: 198.173  Volume: 373.625
  Hydrophobic surface: 608.328  Hydrophilic surface: 42.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs01891525
IBS-ZINC04746272