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IBS-ZINC02313913

 MMsINC code: MMs01830126
Type: Neutral
Formula: C23H29N3O3
SMILES:   O(C)c1cc(N2CCN(CC2C)CC(O)c2c3cc(OC)ccc3[nH]c2)ccc1
InChI:   InChI=1/C23H29N3O3/c1-16-14-25(9-10-26(16)17-5-4-6-18(11-17)28-2)15-23(27)21-13-24-22-8-7-19(29-3)12-20(21)22/h4-8,11-13,16,23-24,27H,9-10,14-15H2,1-3H3/t16-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -3.64225  SlogP: 3.5247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598919  Sterimol/B1: 2.10827  Sterimol/B2: 4.73748  Sterimol/B3: 6.33241
  Sterimol/B4: 6.54654  Sterimol/L: 19.4233 
 
 Surface and Volume Properties
  Accessible surface: 690.704  Positive charged surface: 504.051  Negative charged surface: 181.73  Volume: 393.375
  Hydrophobic surface: 560.238  Hydrophilic surface: 130.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01830127
IBS-ZINC02313913