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NCID-ZINC05833703

 MMsINC code: MMs02504167
Type: Neutral
Formula: C24H24ClN5O3
SMILES:   Clc1nc(nc2ncn(c12)C1OC(COc2ccc(cc2)C)C(Oc2ccc(cc2)C)C1)N
InChI:   InChI=1/C24H24ClN5O3/c1-14-3-7-16(8-4-14)31-12-19-18(32-17-9-5-15(2)6-10-17)11-20(33-19)30-13-27-23-21(30)22(25)28-24(26)29-23/h3-10,13,18-20H,11-12H2,1-2H3,(H2,26,28,29)/t18-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.941 g/mol  logS: -7.74538  SlogP: 4.58834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047599  Sterimol/B1: 3.6527  Sterimol/B2: 4.33756  Sterimol/B3: 4.79572
  Sterimol/B4: 9.64921  Sterimol/L: 19.7234 
 
 Surface and Volume Properties
  Accessible surface: 748.679  Positive charged surface: 440.722  Negative charged surface: 307.957  Volume: 425.625
  Hydrophobic surface: 570.609  Hydrophilic surface: 178.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.