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IBS-ZINC04777025

 MMsINC code: MMs01892651
Type: Neutral
Formula: C24H28N4O3
SMILES:   O=C1N=C(NC(C1C(OCC)=O)c1ccccc1)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C24H28N4O3/c1-2-31-23(30)20-21(19-11-7-4-8-12-19)25-24(26-22(20)29)28-15-13-27(14-16-28)17-18-9-5-3-6-10-18/h3-12,20-21H,2,13-17H2,1H3,(H,25,26,29)/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -4.20365  SlogP: 2.5725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743324  Sterimol/B1: 2.22827  Sterimol/B2: 4.1783  Sterimol/B3: 4.30484
  Sterimol/B4: 8.06335  Sterimol/L: 20.2431 
 
 Surface and Volume Properties
  Accessible surface: 708.361  Positive charged surface: 495.167  Negative charged surface: 213.195  Volume: 407.25
  Hydrophobic surface: 594.107  Hydrophilic surface: 114.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01892652
IBS-ZINC04777025