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PUBCHEM-ZINC04098774

 MMsINC code: MMs03091238
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C1NCCCN(CCCCNC(C1)c1ccccc1)C(=O)c1ccccc1
InChI:   InChI=1/C23H29N3O2/c27-22-18-21(19-10-3-1-4-11-19)24-14-7-8-16-26(17-9-15-25-22)23(28)20-12-5-2-6-13-20/h1-6,10-13,21,24H,7-9,14-18H2,(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=251.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -3.7685  SlogP: 3.2454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110733  Sterimol/B1: 2.64669  Sterimol/B2: 2.97103  Sterimol/B3: 6.03809
  Sterimol/B4: 6.86136  Sterimol/L: 18.0335 
 
 Surface and Volume Properties
  Accessible surface: 607.223  Positive charged surface: 402.893  Negative charged surface: 204.33  Volume: 380.25
  Hydrophobic surface: 525.709  Hydrophilic surface: 81.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03091239
PUBCHEM-ZINC04098774