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CHEMDIV-ZINC06743826

 MMsINC code: MMs01008480
Type: Ionized
Formula: C27H32NO2+
SMILES:   O(C)c1ccc(cc1)C(O)(C(C[NH+]1CCCC1)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C27H31NO2/c1-30-25-16-14-24(15-17-25)27(29,20-22-10-4-2-5-11-22)26(21-28-18-8-9-19-28)23-12-6-3-7-13-23/h2-7,10-17,26,29H,8-9,18-21H2,1H3/p+1/t26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.558 g/mol  logS: -5.16546  SlogP: 3.89947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189147  Sterimol/B1: 2.68639  Sterimol/B2: 2.84334  Sterimol/B3: 6.5749
  Sterimol/B4: 9.72288  Sterimol/L: 15.6027 
 
 Surface and Volume Properties
  Accessible surface: 696.152  Positive charged surface: 510.401  Negative charged surface: 185.752  Volume: 430.125
  Hydrophobic surface: 657.909  Hydrophilic surface: 38.243
 
 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:


MMs01008479
CHEMDIV-ZINC06743826