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CHEMDIV-ZINC04930305

 MMsINC code: MMs00969779
Type: Neutral
Formula: C22H27N5O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)c1ccccc1)CN1CC(CCC1)C)C
InChI:   InChI=1/C22H27N5O3/c1-15-8-7-11-26(12-15)14-18-23-20-19(21(29)25(3)22(30)24(20)2)27(18)13-17(28)16-9-5-4-6-10-16/h4-6,9-10,15H,7-8,11-14H2,1-3H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=24.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.49 g/mol  logS: -3.44677  SlogP: 3.1725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120394  Sterimol/B1: 3.45903  Sterimol/B2: 4.11983  Sterimol/B3: 7.10008
  Sterimol/B4: 8.32926  Sterimol/L: 15.5608 
 
 Surface and Volume Properties
  Accessible surface: 686.327  Positive charged surface: 501.408  Negative charged surface: 184.919  Volume: 395.625
  Hydrophobic surface: 561.746  Hydrophilic surface: 124.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00969780
CHEMDIV-ZINC04930305