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IFLAB-ZINC04263174

 MMsINC code: MMs02031658
Type: Ionized
Formula: C27H38N2O2+2
SMILES:   OC1(CC[NH+](CC1C(=O)c1ccccc1)C1CC([NH2+]C(C1)(C)C)(C)C)c1ccc
cc1
InChI:   InChI=1/C27H36N2O2/c1-25(2)17-22(18-26(3,4)28-25)29-16-15-27(31,21-13-9-6-10-14-21)23(19-29)24(30)20-11-7-5-8-12-20/h5-14,22-23,28,31H,15-19H2,1-4H3/p+2/t23-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.613 g/mol  logS: -4.83951  SlogP: 2.2564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110871  Sterimol/B1: 3.07283  Sterimol/B2: 3.15853  Sterimol/B3: 4.90419
  Sterimol/B4: 6.81613  Sterimol/L: 16.8059 
 
 Surface and Volume Properties
  Accessible surface: 689.986  Positive charged surface: 496.891  Negative charged surface: 193.095  Volume: 452
  Hydrophobic surface: 566.601  Hydrophilic surface: 123.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs02031657
IFLAB-ZINC04263174