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CHEMDIV-ZINC05061805

 MMsINC code: MMs00986128
Type: Ionized
Formula: C22H30NO+
SMILES:   OC1(C)C(CCC)C([NH2+]C(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H29NO/c1-4-11-19-21(18-14-9-6-10-15-18)23-20(16(2)22(19,3)24)17-12-7-5-8-13-17/h5-10,12-16,19-21,23-24H,4,11H2,1-3H3/p+1/t16-,19+,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.488 g/mol  logS: -4.97992  SlogP: 4.0404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216827  Sterimol/B1: 2.50145  Sterimol/B2: 3.20092  Sterimol/B3: 5.08169
  Sterimol/B4: 8.68376  Sterimol/L: 13.9182 
 
 Surface and Volume Properties
  Accessible surface: 582.098  Positive charged surface: 384.557  Negative charged surface: 197.541  Volume: 358.75
  Hydrophobic surface: 492.043  Hydrophilic surface: 90.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs00986127
CHEMDIV-ZINC05061805