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CHEMDIV-ZINC04078218

 MMsINC code: MMs00925236
Type: Neutral
Formula: C23H31N3O3
SMILES:   O1CCCC1CNC(=O)C1CCN(CC1)Cc1nc(oc1C)-c1ccccc1C
InChI:   InChI=1/C23H31N3O3/c1-16-6-3-4-8-20(16)23-25-21(17(2)29-23)15-26-11-9-18(10-12-26)22(27)24-14-19-7-5-13-28-19/h3-4,6,8,18-19H,5,7,9-15H2,1-2H3,(H,24,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.519 g/mol  logS: -4.8732  SlogP: 3.73204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811011  Sterimol/B1: 2.80195  Sterimol/B2: 4.61852  Sterimol/B3: 4.62716
  Sterimol/B4: 8.38186  Sterimol/L: 19.5106 
 
 Surface and Volume Properties
  Accessible surface: 725.229  Positive charged surface: 525.54  Negative charged surface: 199.689  Volume: 401.5
  Hydrophobic surface: 648.264  Hydrophilic surface: 76.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00925237
CHEMDIV-ZINC04078218