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PUBCHEM-ZINC02852519

 MMsINC code: MMs02939115
Type: Neutral
Formula: C20H24Cl2N4O
SMILES:   Clc1ccc(cc1NC(=O)NCCN1CCN(CC1)c1ccc(Cl)cc1)C
InChI:   InChI=1/C20H24Cl2N4O/c1-15-2-7-18(22)19(14-15)24-20(27)23-8-9-25-10-12-26(13-11-25)17-5-3-16(21)4-6-17/h2-7,14H,8-13H2,1H3,(H2,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.345 g/mol  logS: -5.13917  SlogP: 4.24552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226645  Sterimol/B1: 1.969  Sterimol/B2: 3.26297  Sterimol/B3: 3.55204
  Sterimol/B4: 8.04921  Sterimol/L: 21.8956 
 
 Surface and Volume Properties
  Accessible surface: 687.263  Positive charged surface: 406.159  Negative charged surface: 281.104  Volume: 376.25
  Hydrophobic surface: 616.519  Hydrophilic surface: 70.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02939116
PUBCHEM-ZINC02852519