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AURORAFEINCHEMIE-ZINC01323414

 MMsINC code: MMs00448379
Type: Neutral
Formula: C20H25N3O3
SMILES:   Oc1ccc(NCC(O)CN2CC3CC(C2)CN2C3=CC=CC2=O)cc1
InChI:   InChI=1/C20H25N3O3/c24-17-6-4-16(5-7-17)21-9-18(25)13-22-10-14-8-15(12-22)19-2-1-3-20(26)23(19)11-14/h1-7,14-15,18,21,24-25H,8-13H2/t14-,15+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -2.13961  SlogP: 1.399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786564  Sterimol/B1: 2.45807  Sterimol/B2: 3.74503  Sterimol/B3: 4.76542
  Sterimol/B4: 7.77088  Sterimol/L: 17.2065 
 
 Surface and Volume Properties
  Accessible surface: 602.251  Positive charged surface: 420.861  Negative charged surface: 181.391  Volume: 343.5
  Hydrophobic surface: 471.749  Hydrophilic surface: 130.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00448380
AURORAFEINCHEMIE-ZINC01323414