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SIAL-ZINC04533502

 MMsINC code: MMs03918740
Type: Ionized
Formula: C28H24N3O4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ncn(c1)Cc1ccccc1)C(=O)[
O-]
InChI:   InChI=1/C28H25N3O4/c32-27(33)26(14-20-16-31(18-29-20)15-19-8-2-1-3-9-19)30-28(34)35-17-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25/h1-13,16,18,25-26H,14-15,17H2,(H,30,34)(H,32,33)/p-1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.517 g/mol  logS: -6.59735  SlogP: 3.39747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169232  Sterimol/B1: 2.1119  Sterimol/B2: 4.46641  Sterimol/B3: 5.26649
  Sterimol/B4: 12.0208  Sterimol/L: 16.881 
 
 Surface and Volume Properties
  Accessible surface: 763.684  Positive charged surface: 432.111  Negative charged surface: 321.456  Volume: 451
  Hydrophobic surface: 615.236  Hydrophilic surface: 148.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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: 0
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Parent related molecule:


MMs03918739
SIAL-ZINC04533502