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IFLAB-ZINC04315229

 MMsINC code: MMs02039295
Type: Neutral
Formula: C20H28N4O2
SMILES:   O1C(CN(CC1C)C(=O)CN1CCC(CC1)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C20H28N4O2/c1-14-11-24(12-15(2)26-14)19(25)13-23-9-7-16(8-10-23)20-21-17-5-3-4-6-18(17)22-20/h3-6,14-16H,7-13H2,1-2H3,(H,21,22)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.47 g/mol  logS: -3.00874  SlogP: 2.3781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403992  Sterimol/B1: 2.16968  Sterimol/B2: 2.40446  Sterimol/B3: 4.85058
  Sterimol/B4: 6.23185  Sterimol/L: 19.9097 
 
 Surface and Volume Properties
  Accessible surface: 638.815  Positive charged surface: 465.262  Negative charged surface: 173.553  Volume: 354.125
  Hydrophobic surface: 528.969  Hydrophilic surface: 109.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02039296
IFLAB-ZINC04315229