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IBS-ZINC05111720

 MMsINC code: MMs01923083
Type: Ionized
Formula: C19H25N4O4+
SMILES:   O1CC[NH+](CC1)CCN\C=C/1\C(=O)N(c2cc(C)c(cc2)C)C(=O)NC\1=O
InChI:   InChI=1/C19H24N4O4/c1-13-3-4-15(11-14(13)2)23-18(25)16(17(24)21-19(23)26)12-20-5-6-22-7-9-27-10-8-22/h3-4,11-12,20H,5-10H2,1-2H3,(H,21,24,26)/p+1/b16-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.433 g/mol  logS: -3.40758  SlogP: -0.72516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512439  Sterimol/B1: 3.02388  Sterimol/B2: 3.20166  Sterimol/B3: 4.14127
  Sterimol/B4: 8.0322  Sterimol/L: 18.9513 
 
 Surface and Volume Properties
  Accessible surface: 649.415  Positive charged surface: 462.241  Negative charged surface: 187.175  Volume: 358.25
  Hydrophobic surface: 462.287  Hydrophilic surface: 187.128
 
 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:


MMs01923081
IBS-ZINC05111720