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CHEMDIV-ZINC02907727

 MMsINC code: MMs00888739
Type: Ionized
Formula: C23H32NO2+
SMILES:   O(C)c1ccc(cc1)C(O)(C(C[NH+]1CCCCC1)c1ccccc1)CC
InChI:   InChI=1/C23H31NO2/c1-3-23(25,20-12-14-21(26-2)15-13-20)22(19-10-6-4-7-11-19)18-24-16-8-5-9-17-24/h4,6-7,10-15,22,25H,3,5,8-9,16-18H2,1-2H3/p+1/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.514 g/mol  logS: -4.06684  SlogP: 3.4569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146285  Sterimol/B1: 2.44322  Sterimol/B2: 3.79833  Sterimol/B3: 4.78419
  Sterimol/B4: 9.93613  Sterimol/L: 16.9356 
 
 Surface and Volume Properties
  Accessible surface: 628.925  Positive charged surface: 480.72  Negative charged surface: 148.204  Volume: 386.125
  Hydrophobic surface: 570.063  Hydrophilic surface: 58.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00888738
CHEMDIV-ZINC02907727