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PUBCHEM-ZINC06160063

 MMsINC code: MMs03571199
Type: Neutral
Formula: C22H31N5O4
SMILES:   O(CC(O)Cn1c2c(nc1NCCCCC)N(C)C(=O)N(C)C2=O)c1ccc(cc1)C
InChI:   InChI=1/C22H31N5O4/c1-5-6-7-12-23-21-24-19-18(20(29)26(4)22(30)25(19)3)27(21)13-16(28)14-31-17-10-8-15(2)9-11-17/h8-11,16,28H,5-7,12-14H2,1-4H3,(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.521 g/mol  logS: -4.76205  SlogP: 3.14172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467488  Sterimol/B1: 2.53232  Sterimol/B2: 3.60241  Sterimol/B3: 4.0016
  Sterimol/B4: 14.959  Sterimol/L: 18.0064 
 
 Surface and Volume Properties
  Accessible surface: 774.888  Positive charged surface: 586.599  Negative charged surface: 188.289  Volume: 420.375
  Hydrophobic surface: 622.311  Hydrophilic surface: 152.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.