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IBS-ZINC05346882

 MMsINC code: MMs01942219
Type: Ionized
Formula: C24H27N4O3+
SMILES:   O1CC[NH+](CC1)CCN1C=NC=2Oc3c(ccc(O)c3)C(C=2C1=N)c1ccc(cc1)C
InChI:   InChI=1/C24H26N4O3/c1-16-2-4-17(5-3-16)21-19-7-6-18(29)14-20(19)31-24-22(21)23(25)28(15-26-24)9-8-27-10-12-30-13-11-27/h2-7,14-15,21,25,29H,8-13H2,1H3/p+1/b25-23+/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=83.8204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -5.29021  SlogP: 1.67279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670465  Sterimol/B1: 2.07842  Sterimol/B2: 3.08301  Sterimol/B3: 4.71462
  Sterimol/B4: 10.2038  Sterimol/L: 18.6635 
 
 Surface and Volume Properties
  Accessible surface: 694.849  Positive charged surface: 498.184  Negative charged surface: 196.666  Volume: 408.25
  Hydrophobic surface: 532.906  Hydrophilic surface: 161.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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MMs01942218
IBS-ZINC05346882