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AURORAFEINCHEMIE-ZINC05205366

 MMsINC code: MMs00472811
Type: Neutral
Formula: C21H25N3O
SMILES:   O=C(N1CCN(CC1)Cc1ccccc1)C1NCc2c(C1)cccc2
InChI:   InChI=1/C21H25N3O/c25-21(20-14-18-8-4-5-9-19(18)15-22-20)24-12-10-23(11-13-24)16-17-6-2-1-3-7-17/h1-9,20,22H,10-16H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.451 g/mol  logS: -3.19046  SlogP: 2.57807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784051  Sterimol/B1: 2.56446  Sterimol/B2: 2.81524  Sterimol/B3: 4.7116
  Sterimol/B4: 7.83636  Sterimol/L: 16.4075 
 
 Surface and Volume Properties
  Accessible surface: 608.601  Positive charged surface: 412.704  Negative charged surface: 195.897  Volume: 342.75
  Hydrophobic surface: 542.493  Hydrophilic surface: 66.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00472812
AURORAFEINCHEMIE-ZINC05205366