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CHEMDIV-ZINC04794375

 MMsINC code: MMs00957234
Type: Neutral
Formula: C30H29ClN4O2
SMILES:   Clc1cc(N2CCN(CC2)C(=O)C2c3c(cccc3)C(=O)N(C)C2c2c3c([nH]c2)cc
cc3)c(cc1)C
InChI:   InChI=1/C30H29ClN4O2/c1-19-11-12-20(31)17-26(19)34-13-15-35(16-14-34)30(37)27-22-8-3-4-9-23(22)29(36)33(2)28(27)24-18-32-25-10-6-5-7-21(24)25/h3-12,17-18,27-28,32H,13-16H2,1-2H3/t27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.041 g/mol  logS: -6.37318  SlogP: 5.48452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16354  Sterimol/B1: 4.46358  Sterimol/B2: 5.34174  Sterimol/B3: 5.86903
  Sterimol/B4: 7.61636  Sterimol/L: 16.5746 
 
 Surface and Volume Properties
  Accessible surface: 750.668  Positive charged surface: 445.402  Negative charged surface: 302.854  Volume: 482.375
  Hydrophobic surface: 666.466  Hydrophilic surface: 84.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.