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IBS-ZINC04939495

 MMsINC code: MMs01908558
Type: Ionized
Formula: C22H30NO+
SMILES:   OC1(CC([NH2+]C(C1C)c1ccccc1)c1ccccc1)CCCC
InChI:   InChI=1/C22H29NO/c1-3-4-15-22(24)16-20(18-11-7-5-8-12-18)23-21(17(22)2)19-13-9-6-10-14-19/h5-14,17,20-21,23-24H,3-4,15-16H2,1-2H3/p+1/t17-,20+,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.488 g/mol  logS: -4.97992  SlogP: 4.1845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204791  Sterimol/B1: 2.62271  Sterimol/B2: 3.15899  Sterimol/B3: 5.4454
  Sterimol/B4: 10.5415  Sterimol/L: 15.2243 
 
 Surface and Volume Properties
  Accessible surface: 619.969  Positive charged surface: 406.391  Negative charged surface: 213.579  Volume: 359.75
  Hydrophobic surface: 542.107  Hydrophilic surface: 77.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs01908557
IBS-ZINC04939495