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PUBCHEM-ZINC00697961

 MMsINC code: MMs02730328
Type: Neutral
Formula: C21H28ClN5O
SMILES:   Clc1ccc(cc1)Cc1c(nc(nc1N1CCN(CC1)C(=O)NCC)C)CC
InChI:   InChI=1/C21H28ClN5O/c1-4-19-18(14-16-6-8-17(22)9-7-16)20(25-15(3)24-19)26-10-12-27(13-11-26)21(28)23-5-2/h6-9H,4-5,10-14H2,1-3H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.942 g/mol  logS: -3.95493  SlogP: 3.44306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125446  Sterimol/B1: 2.85449  Sterimol/B2: 4.74873  Sterimol/B3: 6.17922
  Sterimol/B4: 8.92228  Sterimol/L: 17.4857 
 
 Surface and Volume Properties
  Accessible surface: 677.045  Positive charged surface: 446.562  Negative charged surface: 230.483  Volume: 391.625
  Hydrophobic surface: 562.744  Hydrophilic surface: 114.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.