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FDA-ZINC03830815

 MMsINC code: MMs01726730
Type: Neutral
Formula: C19H28ClN5O
SMILES:   Clc1cc(N2CCN(CC2)CCCN2N=C(N(CC)C2=O)CC)ccc1
InChI:   InChI=1/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.92 g/mol  logS: -3.37607  SlogP: 3.3331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910779  Sterimol/B1: 2.38141  Sterimol/B2: 2.43743  Sterimol/B3: 6.90952
  Sterimol/B4: 6.94497  Sterimol/L: 18.7415 
 
 Surface and Volume Properties
  Accessible surface: 680.84  Positive charged surface: 464.63  Negative charged surface: 216.21  Volume: 371.75
  Hydrophobic surface: 573.51  Hydrophilic surface: 107.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01726731
FDA-ZINC03830815