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AURORAFEINCHEMIE-ZINC01657911

 MMsINC code: MMs00448738
Type: Neutral
Formula: C20H25N3
SMILES:   [nH]1c2C3N(C4C5C(NCCC5)C3CC4)CCc2c2c1cccc2
InChI:   InChI=1/C20H25N3/c1-2-6-16-12(4-1)13-9-11-23-17-8-7-15(20(23)19(13)22-16)18-14(17)5-3-10-21-18/h1-2,4,6,14-15,17-18,20-22H,3,5,7-11H2/t14-,15-,17+,18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.441 g/mol  logS: -3.05622  SlogP: 3.32297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933939  Sterimol/B1: 2.74192  Sterimol/B2: 4.44965  Sterimol/B3: 4.45897
  Sterimol/B4: 4.76738  Sterimol/L: 15.23 
 
 Surface and Volume Properties
  Accessible surface: 519.942  Positive charged surface: 391.35  Negative charged surface: 123.599  Volume: 310.5
  Hydrophobic surface: 477.81  Hydrophilic surface: 42.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs00448739
AURORAFEINCHEMIE-ZINC01657911