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NIH-ZINC06498871

 MMsINC code: MMs02537936
Type: Ionized
Formula: C27H28N3O4+
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C(=O)C=1C(N(CC[NH+](C)C)C(=O)C=1O)c1cc
ncc1
InChI:   InChI=1/C27H27N3O4/c1-29(2)16-17-30-24(20-12-14-28-15-13-20)23(26(32)27(30)33)25(31)21-8-10-22(11-9-21)34-18-19-6-4-3-5-7-19/h3-15,24,32H,16-18H2,1-2H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.538 g/mol  logS: -4.29624  SlogP: 2.7453  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0969286  Sterimol/B1: 3.57058  Sterimol/B2: 5.03932  Sterimol/B3: 5.95031
  Sterimol/B4: 6.59432  Sterimol/L: 21.5316 
 
 Surface and Volume Properties
  Accessible surface: 782.82  Positive charged surface: 536.176  Negative charged surface: 246.644  Volume: 454.75
  Hydrophobic surface: 598.828  Hydrophilic surface: 183.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02537932
NIH-ZINC06498871