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ENAMINE-ZINC02653887

 MMsINC code: MMs01277348
Type: Ionized
Formula: C21H25N4O4+
SMILES:   O(C)c1cc2c(N=C(NC2=O)C[NH+]2CCN(CC2)c2ccccc2O)cc1OC
InChI:   InChI=1/C21H24N4O4/c1-28-18-11-14-15(12-19(18)29-2)22-20(23-21(14)27)13-24-7-9-25(10-8-24)16-5-3-4-6-17(16)26/h3-6,11-12,26H,7-10,13H2,1-2H3,(H,22,23,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.455 g/mol  logS: -3.67435  SlogP: 0.5879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713549  Sterimol/B1: 2.78049  Sterimol/B2: 5.31307  Sterimol/B3: 5.63453
  Sterimol/B4: 6.11863  Sterimol/L: 19.8611 
 
 Surface and Volume Properties
  Accessible surface: 681.377  Positive charged surface: 516.291  Negative charged surface: 165.086  Volume: 380.125
  Hydrophobic surface: 532.079  Hydrophilic surface: 149.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01277347
ENAMINE-ZINC02653887