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AURORAFEINCHEMIE-ZINC03999445

 MMsINC code: MMs00460065
Type: Neutral
Formula: C20H25N3O3
SMILES:   Oc1cc(NCC(O)CN2CC3CC(C2)CN2C3=CC=CC2=O)ccc1
InChI:   InChI=1/C20H25N3O3/c24-17-4-1-3-16(8-17)21-9-18(25)13-22-10-14-7-15(12-22)19-5-2-6-20(26)23(19)11-14/h1-6,8,14-15,18,21,24-25H,7,9-13H2/t14-,15+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9749 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: 0.0990734  Sterimol/B1: 3.1515  Sterimol/B2: 3.24071  Sterimol/B3: 5.0375
  Sterimol/B4: 6.73479  Sterimol/L: 16.5433 
 
 Surface and Volume Properties
  Accessible surface: 606.629  Positive charged surface: 423.042  Negative charged surface: 183.587  Volume: 342.5
  Hydrophobic surface: 478.008  Hydrophilic surface: 128.621
 
 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


MMs00460066
AURORAFEINCHEMIE-ZINC03999445