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CHEMDIV-ZINC04793457

 MMsINC code: MMs00956857
Type: Neutral
Formula: C28H32N4O4
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NC1CCN(CC1)C(OCC)=O)c1c2c(n(c1)C)
cccc2
InChI:   InChI=1/C28H32N4O4/c1-4-36-28(35)32-15-13-18(14-16-32)29-26(33)24-20-10-5-6-11-21(20)27(34)31(3)25(24)22-17-30(2)23-12-8-7-9-19(22)23/h5-12,17-18,24-25H,4,13-16H2,1-3H3,(H,29,33)/t24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.588 g/mol  logS: -4.63082  SlogP: 4.2806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959673  Sterimol/B1: 4.08915  Sterimol/B2: 5.11552  Sterimol/B3: 5.67971
  Sterimol/B4: 7.54719  Sterimol/L: 20.6464 
 
 Surface and Volume Properties
  Accessible surface: 796.898  Positive charged surface: 568.957  Negative charged surface: 224.119  Volume: 476.5
  Hydrophobic surface: 689.093  Hydrophilic surface: 107.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.