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PUBCHEM-ZINC05883720

 MMsINC code: MMs03427617
Type: Neutral
Formula: C19H24ClN7
SMILES:   Clc1cc2[nH]c(nc2cc1)Nc1nc(cc(n1)NC1CCCN(C1)CC)C
InChI:   InChI=1/C19H24ClN7/c1-3-27-8-4-5-14(11-27)22-17-9-12(2)21-18(25-17)26-19-23-15-7-6-13(20)10-16(15)24-19/h6-7,9-10,14H,3-5,8,11H2,1-2H3,(H3,21,22,23,24,25,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.903 g/mol  logS: -5.46412  SlogP: 3.95452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03061  Sterimol/B1: 2.20142  Sterimol/B2: 4.16835  Sterimol/B3: 4.6241
  Sterimol/B4: 5.15854  Sterimol/L: 21.2062 
 
 Surface and Volume Properties
  Accessible surface: 667.532  Positive charged surface: 434.554  Negative charged surface: 232.978  Volume: 364.75
  Hydrophobic surface: 518.664  Hydrophilic surface: 148.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03427618
PUBCHEM-ZINC05883720