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ASINEX-ZINC03905752

 MMsINC code: MMs00294314
Type: Neutral
Formula: C21H31N3O
SMILES:   OC(CN1C2CCCc3c2n(CC1)c1c3cc(cc1)C)CNC(C)C
InChI:   InChI=1/C21H31N3O/c1-14(2)22-12-16(25)13-23-9-10-24-19-8-7-15(3)11-18(19)17-5-4-6-20(23)21(17)24/h7-8,11,14,16,20,22,25H,4-6,9-10,12-13H2,1-3H3/t16-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.499 g/mol  logS: -3.02215  SlogP: 3.36349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335497  Sterimol/B1: 2.85085  Sterimol/B2: 3.94813  Sterimol/B3: 4.00995
  Sterimol/B4: 6.4197  Sterimol/L: 19.6865 
 
 Surface and Volume Properties
  Accessible surface: 638.658  Positive charged surface: 470.012  Negative charged surface: 163.017  Volume: 360.125
  Hydrophobic surface: 546.367  Hydrophilic surface: 92.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00294315
ASINEX-ZINC03905752