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CHEMDIV-ZINC06772741

 MMsINC code: MMs01020339
Type: Neutral
Formula: C25H31N5O
SMILES:   O=C(NCC1CCN(C1)C1CCCC1)c1c2c(nc(c1)C)n(nc2C)-c1ccccc1
InChI:   InChI=1/C25H31N5O/c1-17-14-22(23-18(2)28-30(24(23)27-17)21-10-4-3-5-11-21)25(31)26-15-19-12-13-29(16-19)20-8-6-7-9-20/h3-5,10-11,14,19-20H,6-9,12-13,15-16H2,1-2H3,(H,26,31)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.557 g/mol  logS: -5.41805  SlogP: 4.03164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183827  Sterimol/B1: 1.969  Sterimol/B2: 3.17536  Sterimol/B3: 3.21188
  Sterimol/B4: 9.11866  Sterimol/L: 22.9683 
 
 Surface and Volume Properties
  Accessible surface: 739.425  Positive charged surface: 520.966  Negative charged surface: 213.544  Volume: 422.25
  Hydrophobic surface: 696.961  Hydrophilic surface: 42.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01020340
CHEMDIV-ZINC06772741