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CHEMDIV-ZINC01889549

 MMsINC code: MMs00869110
Type: Neutral
Formula: C21H26N2O3
SMILES:   O(C)c1ccc(cc1)-c1n(c2c(c1)cccc2)CC(O)CNCCCO
InChI:   InChI=1/C21H26N2O3/c1-26-19-9-7-16(8-10-19)21-13-17-5-2-3-6-20(17)23(21)15-18(25)14-22-11-4-12-24/h2-3,5-10,13,18,22,24-25H,4,11-12,14-15H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -3.57798  SlogP: 2.9162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704646  Sterimol/B1: 2.55046  Sterimol/B2: 2.66573  Sterimol/B3: 4.28094
  Sterimol/B4: 13.236  Sterimol/L: 16.3147 
 
 Surface and Volume Properties
  Accessible surface: 651.755  Positive charged surface: 460.14  Negative charged surface: 186.571  Volume: 359.625
  Hydrophobic surface: 547.286  Hydrophilic surface: 104.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules


MMs00869111
CHEMDIV-ZINC01889549