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CHEMDIV-ZINC04793872

 MMsINC code: MMs00957049
Type: Neutral
Formula: C30H32N4O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCN(Cc1ccccc1)C)c1c2c(n(c1)C)ccc
c2
InChI:   InChI=1/C30H32N4O2/c1-32(19-21-11-5-4-6-12-21)18-17-31-29(35)27-23-14-7-8-15-24(23)30(36)34(3)28(27)25-20-33(2)26-16-10-9-13-22(25)26/h4-16,20,27-28H,17-19H2,1-3H3,(H,31,35)/t27-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.612 g/mol  logS: -5.27362  SlogP: 5.0581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845662  Sterimol/B1: 4.85297  Sterimol/B2: 5.02269  Sterimol/B3: 5.84799
  Sterimol/B4: 7.28611  Sterimol/L: 21.2893 
 
 Surface and Volume Properties
  Accessible surface: 808.707  Positive charged surface: 549.259  Negative charged surface: 255.269  Volume: 484.25
  Hydrophobic surface: 745.598  Hydrophilic surface: 63.109
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00957050
CHEMDIV-ZINC04793872