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PUBCHEM-ZINC06385430

 MMsINC code: MMs03699678
Type: Neutral
Formula: C20H28N4O
SMILES:   Oc1c(cc(cc1C)CN1CCN(CC1)c1ncccc1NCC)C
InChI:   InChI=1/C20H28N4O/c1-4-21-18-6-5-7-22-20(18)24-10-8-23(9-11-24)14-17-12-15(2)19(25)16(3)13-17/h5-7,12-13,21,25H,4,8-11,14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.471 g/mol  logS: -2.2627  SlogP: 3.42444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103365  Sterimol/B1: 2.08889  Sterimol/B2: 3.92701  Sterimol/B3: 4.81037
  Sterimol/B4: 8.33515  Sterimol/L: 16.6399 
 
 Surface and Volume Properties
  Accessible surface: 652.237  Positive charged surface: 502.857  Negative charged surface: 149.38  Volume: 354.75
  Hydrophobic surface: 557.731  Hydrophilic surface: 94.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03699679
PUBCHEM-ZINC06385430