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AURORAFEINCHEMIE-ZINC01836234

 MMsINC code: MMs00449126
Type: Ionized
Formula: C25H36NO+
SMILES:   O1CCC(CC1(C)C)C(Cc1ccccc1)CC[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C25H35NO/c1-20(22-12-8-5-9-13-22)26-16-14-23(18-21-10-6-4-7-11-21)24-15-17-27-25(2,3)19-24/h4-13,20,23-24,26H,14-19H2,1-3H3/p+1/t20-,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.569 g/mol  logS: -5.27489  SlogP: 4.86067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893522  Sterimol/B1: 3.54181  Sterimol/B2: 3.55827  Sterimol/B3: 4.30661
  Sterimol/B4: 7.75874  Sterimol/L: 17.9411 
 
 Surface and Volume Properties
  Accessible surface: 699.463  Positive charged surface: 483.157  Negative charged surface: 216.306  Volume: 414.375
  Hydrophobic surface: 625.628  Hydrophilic surface: 73.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00449125
AURORAFEINCHEMIE-ZINC01836234