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CHEMDIV-ZINC06943271

 MMsINC code: MMs01066953
Type: Neutral
Formula: C21H30ClN5O
SMILES:   Clc1ccccc1-n1ncc(C(=O)NCCN(CC)CC)c1C1CCNCC1
InChI:   InChI=1/C21H30ClN5O/c1-3-26(4-2)14-13-24-21(28)17-15-25-27(19-8-6-5-7-18(19)22)20(17)16-9-11-23-12-10-16/h5-8,15-16,23H,3-4,9-14H2,1-2H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.958 g/mol  logS: -3.35335  SlogP: 3.0643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749821  Sterimol/B1: 2.96742  Sterimol/B2: 4.42045  Sterimol/B3: 5.27477
  Sterimol/B4: 6.49664  Sterimol/L: 18.7683 
 
 Surface and Volume Properties
  Accessible surface: 695.546  Positive charged surface: 489.071  Negative charged surface: 206.475  Volume: 396.625
  Hydrophobic surface: 594.511  Hydrophilic surface: 101.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01066954
CHEMDIV-ZINC06943271