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IFLAB-ZINC04315319

 MMsINC code: MMs02039423
Type: Neutral
Formula: C22H26N4O
SMILES:   O=C(NCc1ccc(cc1)C)CN1CC(CCC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H26N4O/c1-16-8-10-17(11-9-16)13-23-21(27)15-26-12-4-5-18(14-26)22-24-19-6-2-3-7-20(19)25-22/h2-3,6-11,18H,4-5,12-15H2,1H3,(H,23,27)(H,24,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.477 g/mol  logS: -4.41065  SlogP: 3.63352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399581  Sterimol/B1: 2.7503  Sterimol/B2: 3.18626  Sterimol/B3: 4.37991
  Sterimol/B4: 7.42835  Sterimol/L: 21.684 
 
 Surface and Volume Properties
  Accessible surface: 689.724  Positive charged surface: 459.562  Negative charged surface: 230.161  Volume: 366.5
  Hydrophobic surface: 603.383  Hydrophilic surface: 86.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02039424
IFLAB-ZINC04315319