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CHEMDIV-ZINC06807145

 MMsINC code: MMs01034625
Type: Neutral
Formula: C25H33N5O
SMILES:   O=C(NCCCN1CC(CC(C1)C)C)c1c(nn(c1-n1cccc1)-c1ccccc1)C
InChI:   InChI=1/C25H33N5O/c1-19-16-20(2)18-28(17-19)13-9-12-26-24(31)23-21(3)27-30(22-10-5-4-6-11-22)25(23)29-14-7-8-15-29/h4-8,10-11,14-15,19-20H,9,12-13,16-18H2,1-3H3,(H,26,31)/t19-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.573 g/mol  logS: -3.72801  SlogP: 4.06922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552309  Sterimol/B1: 2.19085  Sterimol/B2: 2.73924  Sterimol/B3: 5.38663
  Sterimol/B4: 8.83003  Sterimol/L: 21.136 
 
 Surface and Volume Properties
  Accessible surface: 755.283  Positive charged surface: 501.896  Negative charged surface: 253.388  Volume: 435.875
  Hydrophobic surface: 641.468  Hydrophilic surface: 113.815
 
 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


MMs01034626
CHEMDIV-ZINC06807145