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IFLAB-ZINC00704054

 MMsINC code: MMs01980153
Type: Ionized
Formula: C26H29N6O4+
SMILES:   O1CC[NH+](CC1)CCN1C=2N=C3N(C=CC=C3)C(=O)C=2C=C(C(=O)Nc2ccc(O
CC)cc2)C1=N
InChI:   InChI=1/C26H28N6O4/c1-2-36-19-8-6-18(7-9-19)28-25(33)20-17-21-24(29-22-5-3-4-10-31(22)26(21)34)32(23(20)27)12-11-30-13-15-35-16-14-30/h3-10,17,27H,2,11-16H2,1H3,(H,28,33)/p+1/b27-23-

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Potential Energy
Epot(MMFF94)=97.0332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.556 g/mol  logS: -5.32278  SlogP: 0.69397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169625  Sterimol/B1: 3.29312  Sterimol/B2: 3.40026  Sterimol/B3: 5.79818
  Sterimol/B4: 7.89075  Sterimol/L: 21.9262 
 
 Surface and Volume Properties
  Accessible surface: 774.566  Positive charged surface: 527.341  Negative charged surface: 247.224  Volume: 462.875
  Hydrophobic surface: 589.207  Hydrophilic surface: 185.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Parent related molecule:


MMs01980152
IFLAB-ZINC00704054