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CHEMDIV-ZINC06807049

 MMsINC code: MMs01034520
Type: Neutral
Formula: C24H31N5O
SMILES:   O=C(NCCCN1C(CCCC1C)C)c1cnn(c1-n1cccc1)-c1ccccc1
InChI:   InChI=1/C24H31N5O/c1-19-10-8-11-20(2)28(19)17-9-14-25-23(30)22-18-26-29(21-12-4-3-5-13-21)24(22)27-15-6-7-16-27/h3-7,12-13,15-16,18-20H,8-11,14,17H2,1-2H3,(H,25,30)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.546 g/mol  logS: -3.6655  SlogP: 4.0458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345979  Sterimol/B1: 2.44998  Sterimol/B2: 3.9377  Sterimol/B3: 5.57428
  Sterimol/B4: 6.73257  Sterimol/L: 21.0756 
 
 Surface and Volume Properties
  Accessible surface: 712.147  Positive charged surface: 481.549  Negative charged surface: 230.599  Volume: 414.375
  Hydrophobic surface: 609.379  Hydrophilic surface: 102.768
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01034521
CHEMDIV-ZINC06807049