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PUBCHEM-ZINC06486995

 MMsINC code: MMs03761818
Type: Neutral
Formula: C18H24ClN3O
SMILES:   Clc1cc2CN(CC=C(C)C)C(CN3c2c(NC3=O)c1)C(C)C
InChI:   InChI=1/C18H24ClN3O/c1-11(2)5-6-21-9-13-7-14(19)8-15-17(13)22(18(23)20-15)10-16(21)12(3)4/h5,7-8,12,16H,6,9-10H2,1-4H3,(H,20,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.863 g/mol  logS: -4.14292  SlogP: 4.7647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112076  Sterimol/B1: 2.1796  Sterimol/B2: 3.57683  Sterimol/B3: 4.56984
  Sterimol/B4: 9.13776  Sterimol/L: 13.2972 
 
 Surface and Volume Properties
  Accessible surface: 556.585  Positive charged surface: 329.792  Negative charged surface: 226.792  Volume: 322.125
  Hydrophobic surface: 427.409  Hydrophilic surface: 129.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03761819
PUBCHEM-ZINC06486995