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NCID-ZINC01662106

 MMsINC code: MMs02298956
Type: Neutral
Formula: C27H29N3O4
SMILES:   O=C1NCC(C12N(Cc1ccccc1)C(=O)CC2)c1c2c(n(c1)C(OC(C)(C)C)=O)cc
cc2
InChI:   InChI=1/C27H29N3O4/c1-26(2,3)34-25(33)29-17-20(19-11-7-8-12-22(19)29)21-15-28-24(32)27(21)14-13-23(31)30(27)16-18-9-5-4-6-10-18/h4-12,17,21H,13-16H2,1-3H3,(H,28,32)/t21-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.546 g/mol  logS: -5.31256  SlogP: 4.4657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.333624  Sterimol/B1: 3.75946  Sterimol/B2: 4.71081  Sterimol/B3: 6.53554
  Sterimol/B4: 7.53359  Sterimol/L: 14.7808 
 
 Surface and Volume Properties
  Accessible surface: 686.361  Positive charged surface: 425.565  Negative charged surface: 258.029  Volume: 439.5
  Hydrophobic surface: 550.161  Hydrophilic surface: 136.2
 
 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.