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PUBCHEM-ZINC03870904

 MMsINC code: MMs03080035
Type: Ionized
Formula: C28H29N4O3+
SMILES:   O=C(C1CCN(CC1)C(=O)C(NC(=O)c1cc(ccc1)C(=[NH2+])N)c1ccccc1)c1
ccccc1
InChI:   InChI=1/C28H28N4O3/c29-26(30)22-12-7-13-23(18-22)27(34)31-24(19-8-3-1-4-9-19)28(35)32-16-14-21(15-17-32)25(33)20-10-5-2-6-11-20/h1-13,18,21,24H,14-17H2,(H3,29,30)(H,31,34)/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.565 g/mol  logS: -6.20209  SlogP: 1.8391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643669  Sterimol/B1: 2.5301  Sterimol/B2: 3.18751  Sterimol/B3: 6.07298
  Sterimol/B4: 8.22153  Sterimol/L: 21.1384 
 
 Surface and Volume Properties
  Accessible surface: 791.362  Positive charged surface: 501.299  Negative charged surface: 290.063  Volume: 462.625
  Hydrophobic surface: 580.767  Hydrophilic surface: 210.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03080034
PUBCHEM-ZINC03870904