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IBS-ZINC04785717

 MMsINC code: MMs01893181
Type: Ionized
Formula: C27H39N2O2+
SMILES:   O(C)c1ccc(cc1)CN(C(=O)CC)CCC1(CC([NH+](CC1C)C)C)c1ccccc1
InChI:   InChI=1/C27H38N2O2/c1-6-26(30)29(20-23-12-14-25(31-5)15-13-23)17-16-27(24-10-8-7-9-11-24)18-22(3)28(4)19-21(27)2/h7-15,21-22H,6,16-20H2,1-5H3/p+1/t21-,22-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.621 g/mol  logS: -4.41965  SlogP: 3.9713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147826  Sterimol/B1: 2.33426  Sterimol/B2: 3.71371  Sterimol/B3: 4.87262
  Sterimol/B4: 12.3963  Sterimol/L: 17.3592 
 
 Surface and Volume Properties
  Accessible surface: 735.15  Positive charged surface: 554.985  Negative charged surface: 180.165  Volume: 464.125
  Hydrophobic surface: 620.269  Hydrophilic surface: 114.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01893180
IBS-ZINC04785717