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NCID-ZINC05552621

 MMsINC code: MMs02474657
Type: Neutral
Formula: C23H27N3O2
SMILES:   O=C1NCCCN2CC(CCNC(C1)c1ccccc1)c1c(cccc1)C2=O
InChI:   InChI=1/C23H27N3O2/c27-22-15-21(17-7-2-1-3-8-17)24-13-11-18-16-26(14-6-12-25-22)23(28)20-10-5-4-9-19(18)20/h1-5,7-10,18,21,24H,6,11-16H2,(H,25,27)/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -3.62516  SlogP: 2.9525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988296  Sterimol/B1: 3.3776  Sterimol/B2: 3.67233  Sterimol/B3: 4.47371
  Sterimol/B4: 8.30034  Sterimol/L: 16.7063 
 
 Surface and Volume Properties
  Accessible surface: 613.008  Positive charged surface: 421.279  Negative charged surface: 191.729  Volume: 372.25
  Hydrophobic surface: 543.066  Hydrophilic surface: 69.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02474658
NCID-ZINC05552621