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ASINEX-ZINC04132799

 MMsINC code: MMs00308722
Type: Neutral
Formula: C23H27N3O2
SMILES:   O(C)c1cc2NC(=O)C(=Cc2cc1)CNC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C23H27N3O2/c1-28-21-8-7-18-13-19(23(27)25-22(18)14-21)15-24-20-9-11-26(12-10-20)16-17-5-3-2-4-6-17/h2-8,13-14,20,24H,9-12,15-16H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -4.26027  SlogP: 3.5513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377488  Sterimol/B1: 3.16585  Sterimol/B2: 3.493  Sterimol/B3: 4.12178
  Sterimol/B4: 7.04104  Sterimol/L: 20.6292 
 
 Surface and Volume Properties
  Accessible surface: 680.573  Positive charged surface: 480.995  Negative charged surface: 199.578  Volume: 377.875
  Hydrophobic surface: 583.136  Hydrophilic surface: 97.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00308723
ASINEX-ZINC04132799