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CHEMDIV-ZINC04911268

 MMsINC code: MMs00964744
Type: Neutral
Formula: C24H30N4O
SMILES:   O=C(NCCN(CC)CC)c1cc(nc2c1cccc2)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C24H30N4O/c1-5-28(6-2)12-11-25-24(29)21-16-23(27-22-10-8-7-9-20(21)22)26-19-14-17(3)13-18(4)15-19/h7-10,13-16H,5-6,11-12H2,1-4H3,(H,25,29)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.531 g/mol  logS: -5.55128  SlogP: 4.66684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417347  Sterimol/B1: 2.14178  Sterimol/B2: 3.67425  Sterimol/B3: 5.80854
  Sterimol/B4: 9.66299  Sterimol/L: 19.2065 
 
 Surface and Volume Properties
  Accessible surface: 729.148  Positive charged surface: 484.585  Negative charged surface: 239.145  Volume: 407.875
  Hydrophobic surface: 609.722  Hydrophilic surface: 119.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00964745
CHEMDIV-ZINC04911268