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IBS-ZINC05111430

 MMsINC code: MMs01923016
Type: Ionized
Formula: C20H27N4O4+
SMILES:   O1CC[NH+](CC1)CCCN\C(\C)=C\1/C(=O)N(c2ccc(cc2)C)C(=O)NC/1=O
InChI:   InChI=1/C20H26N4O4/c1-14-4-6-16(7-5-14)24-19(26)17(18(25)22-20(24)27)15(2)21-8-3-9-23-10-12-28-13-11-23/h4-7,21H,3,8-13H2,1-2H3,(H,22,25,27)/p+1/b17-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.46 g/mol  logS: -3.44159  SlogP: -0.25338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175885  Sterimol/B1: 2.99545  Sterimol/B2: 3.15409  Sterimol/B3: 3.31314
  Sterimol/B4: 5.88989  Sterimol/L: 22.1121 
 
 Surface and Volume Properties
  Accessible surface: 675.5  Positive charged surface: 486.076  Negative charged surface: 189.425  Volume: 377.375
  Hydrophobic surface: 502.182  Hydrophilic surface: 173.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01923013
IBS-ZINC05111430