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IBS-ZINC05069864

 MMsINC code: MMs01921073
Type: Ionized
Formula: C25H37N2O2+
SMILES:   O(C(C)C)c1ccc(cc1)C(Cc1ccccc1)CCNC(=O)C[NH+](CC)CC
InChI:   InChI=1/C25H36N2O2/c1-5-27(6-2)19-25(28)26-17-16-23(18-21-10-8-7-9-11-21)22-12-14-24(15-13-22)29-20(3)4/h7-15,20,23H,5-6,16-19H2,1-4H3,(H,26,28)/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.583 g/mol  logS: -5.04435  SlogP: 3.23107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492696  Sterimol/B1: 1.969  Sterimol/B2: 4.28883  Sterimol/B3: 5.88004
  Sterimol/B4: 8.71607  Sterimol/L: 20.2541 
 
 Surface and Volume Properties
  Accessible surface: 777.667  Positive charged surface: 556.832  Negative charged surface: 220.835  Volume: 440.75
  Hydrophobic surface: 637.818  Hydrophilic surface: 139.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01921072
IBS-ZINC05069864