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CHEMSTAR-ZINC04109032

 MMsINC code: MMs01103413
Type: Ionized
Formula: C22H30NO+
SMILES:   OC1(CCC)C(C)C([NH2+]C(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H29NO/c1-4-15-22(24)16(2)20(18-11-7-5-8-12-18)23-21(17(22)3)19-13-9-6-10-14-19/h5-14,16-17,20-21,23-24H,4,15H2,1-3H3/p+1/t16-,17+,20-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.488 g/mol  logS: -4.66647  SlogP: 4.0404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221845  Sterimol/B1: 2.07899  Sterimol/B2: 3.64304  Sterimol/B3: 4.14515
  Sterimol/B4: 10.9076  Sterimol/L: 13.6424 
 
 Surface and Volume Properties
  Accessible surface: 593.39  Positive charged surface: 392.593  Negative charged surface: 200.797  Volume: 360.75
  Hydrophobic surface: 501.438  Hydrophilic surface: 91.952
 
 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:


MMs01103412
CHEMSTAR-ZINC04109032