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IFLAB-ZINC04330510

 MMsINC code: MMs02042400
Type: Neutral
Formula: C23H30N4O2
SMILES:   O=C(Nc1cc(ccc1)C)C(=O)NCC(N1CCCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N4O2/c1-17-7-6-8-19(15-17)25-23(29)22(28)24-16-21(27-13-4-5-14-27)18-9-11-20(12-10-18)26(2)3/h6-12,15,21H,4-5,13-14,16H2,1-3H3,(H,24,28)(H,25,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.519 g/mol  logS: -4.37904  SlogP: 3.04832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539548  Sterimol/B1: 2.51424  Sterimol/B2: 3.12281  Sterimol/B3: 5.40393
  Sterimol/B4: 7.41388  Sterimol/L: 21.2356 
 
 Surface and Volume Properties
  Accessible surface: 718.779  Positive charged surface: 522.436  Negative charged surface: 196.342  Volume: 403.25
  Hydrophobic surface: 634.985  Hydrophilic surface: 83.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02042401
IFLAB-ZINC04330510