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ANALYTICONDISCOVERY-ZINC08299831

 MMsINC code: MMs00041199
Type: Ionized
Formula: C20H25FN5O2+
SMILES:   Fc1ccc(cc1)CNC(=O)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)C(=O)C
InChI:   InChI=1/C20H24FN5O2/c1-13(27)19-12-26(24-23-19)10-17-8-15-6-7-25(17)11-18(15)20(28)22-9-14-2-4-16(21)5-3-14/h2-5,12,15,17-18H,6-11H2,1H3,(H,22,28)/p+1/t15-,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.451 g/mol  logS: -2.34336  SlogP: 0.7623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761353  Sterimol/B1: 2.15129  Sterimol/B2: 3.48528  Sterimol/B3: 4.37365
  Sterimol/B4: 9.23794  Sterimol/L: 17.5323 
 
 Surface and Volume Properties
  Accessible surface: 664.885  Positive charged surface: 426.245  Negative charged surface: 238.639  Volume: 365.5
  Hydrophobic surface: 520.342  Hydrophilic surface: 144.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00041198
ANALYTICONDISCOVERY-ZINC08299831