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CHEMDIV-ZINC07001345

 MMsINC code: MMs01069581
Type: Neutral
Formula: C23H32N4O4
SMILES:   o1c2nc(nc(NCCCN(Cc3occc3)C(CC)C)c2c(C(OCC)=O)c1C)C
InChI:   InChI=1/C23H32N4O4/c1-6-15(3)27(14-18-10-8-13-30-18)12-9-11-24-21-20-19(23(28)29-7-2)16(4)31-22(20)26-17(5)25-21/h8,10,13,15H,6-7,9,11-12,14H2,1-5H3,(H,24,25,26)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=59.5765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.533 g/mol  logS: -6.09523  SlogP: 4.97844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12532  Sterimol/B1: 3.95828  Sterimol/B2: 4.60845  Sterimol/B3: 5.41645
  Sterimol/B4: 9.97627  Sterimol/L: 16.7683 
 
 Surface and Volume Properties
  Accessible surface: 760.039  Positive charged surface: 485.655  Negative charged surface: 269.138  Volume: 428.25
  Hydrophobic surface: 584.931  Hydrophilic surface: 175.108
 
 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: 0
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Ions/Tautomers related molecules


MMs01069582
CHEMDIV-ZINC07001345