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ANALYTICONDISCOVERY-ZINC08299831

 MMsINC code: MMs00041198
Type: Neutral
Formula: C20H24FN5O2
SMILES:   Fc1ccc(cc1)CNC(=O)C1C2CC(N(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)/t15-,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.443 g/mol  logS: -2.36775  SlogP: 2.1794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673871  Sterimol/B1: 2.11381  Sterimol/B2: 3.54203  Sterimol/B3: 3.66005
  Sterimol/B4: 8.76534  Sterimol/L: 18.0006 
 
 Surface and Volume Properties
  Accessible surface: 651.724  Positive charged surface: 411.302  Negative charged surface: 240.422  Volume: 362.875
  Hydrophobic surface: 521.157  Hydrophilic surface: 130.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00041199
ANALYTICONDISCOVERY-ZINC08299831