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CHEMBLOCK-ZINC04498201

 MMsINC code: MMs00554506
Type: Neutral
Formula: C25H23ClN2O
SMILES:   Clc1ccc(NC(=O)c2cc3C4C(CC=C4)CN4CC5C(C=CC5)c(c2)c34)cc1
InChI:   InChI=1/C25H23ClN2O/c26-18-7-9-19(10-8-18)27-25(29)17-11-22-20-5-1-3-15(20)13-28-14-16-4-2-6-21(16)23(12-17)24(22)28/h1-2,5-12,15-16,20-21H,3-4,13-14H2,(H,27,29)/t15-,16-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.925 g/mol  logS: -5.35925  SlogP: 5.7453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459966  Sterimol/B1: 2.37139  Sterimol/B2: 4.03302  Sterimol/B3: 5.82416
  Sterimol/B4: 8.0883  Sterimol/L: 17.55 
 
 Surface and Volume Properties
  Accessible surface: 653.766  Positive charged surface: 380.946  Negative charged surface: 272.82  Volume: 383
  Hydrophobic surface: 535.429  Hydrophilic surface: 118.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.