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ANALYTICONDISCOVERY-ZINC04270884

 MMsINC code: MMs00035188
Type: Neutral
Formula: C18H23FN4O3
SMILES:   Fc1ccc(cc1)CC1NC(=O)C2N(CCN(C2)C(=O)NC(C)C)C1=O
InChI:   InChI=1/C18H23FN4O3/c1-11(2)20-18(26)22-7-8-23-15(10-22)16(24)21-14(17(23)25)9-12-3-5-13(19)6-4-12/h3-6,11,14-15H,7-10H2,1-2H3,(H,20,26)(H,21,24)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.405 g/mol  logS: -2.81394  SlogP: 0.49737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627466  Sterimol/B1: 2.14692  Sterimol/B2: 3.30569  Sterimol/B3: 5.17247
  Sterimol/B4: 6.67848  Sterimol/L: 17.1814 
 
 Surface and Volume Properties
  Accessible surface: 604.395  Positive charged surface: 389.358  Negative charged surface: 215.037  Volume: 332.75
  Hydrophobic surface: 450.815  Hydrophilic surface: 153.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.