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IBS-ZINC01783188

 MMsINC code: MMs01774649
Type: Ionized
Formula: C27H34NO2+
SMILES:   O(C)c1ccccc1C(CC[NH2+]C(C)c1ccccc1)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C27H33NO2/c1-20(2)30-24-16-14-23(15-17-24)25(26-12-8-9-13-27(26)29-4)18-19-28-21(3)22-10-6-5-7-11-22/h5-17,20-21,25,28H,18-19H2,1-4H3/p+1/t21-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.574 g/mol  logS: -5.85698  SlogP: 5.4245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953904  Sterimol/B1: 2.57794  Sterimol/B2: 4.44722  Sterimol/B3: 5.37737
  Sterimol/B4: 10.4713  Sterimol/L: 18.9966 
 
 Surface and Volume Properties
  Accessible surface: 779.982  Positive charged surface: 531.831  Negative charged surface: 248.151  Volume: 445
  Hydrophobic surface: 702.939  Hydrophilic surface: 77.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01774648
IBS-ZINC01783188