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CHEMDIV-ZINC06782463

 MMsINC code: MMs01022447
Type: Ionized
Formula: C21H27FN5O2+
SMILES:   Fc1cc2N(CC(=O)NCCN3CC[NH+](CC3)CC)C(=O)c3n(-c2cc1)ccc3
InChI:   InChI=1/C21H26FN5O2/c1-2-24-10-12-25(13-11-24)9-7-23-20(28)15-27-19-14-16(22)5-6-17(19)26-8-3-4-18(26)21(27)29/h3-6,8,14H,2,7,9-13,15H2,1H3,(H,23,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -2.63238  SlogP: -0.0868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615598  Sterimol/B1: 2.61274  Sterimol/B2: 4.59469  Sterimol/B3: 5.2818
  Sterimol/B4: 6.8086  Sterimol/L: 19.0943 
 
 Surface and Volume Properties
  Accessible surface: 674.378  Positive charged surface: 457.383  Negative charged surface: 216.995  Volume: 385.875
  Hydrophobic surface: 533.794  Hydrophilic surface: 140.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01022446
CHEMDIV-ZINC06782463