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PUBCHEM-ZINC05689114

 MMsINC code: MMs03349411
Type: Neutral
Formula: C23H31N3O2
SMILES:   O1CCN(CC1)CC(NC(=O)C(c1ccccc1)c1ccccc1)CN(C)C
InChI:   InChI=1/C23H31N3O2/c1-25(2)17-21(18-26-13-15-28-16-14-26)24-23(27)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21-22H,13-18H2,1-2H3,(H,24,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.52 g/mol  logS: -3.3222  SlogP: 2.1971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321145  Sterimol/B1: 2.27655  Sterimol/B2: 3.71946  Sterimol/B3: 6.80097
  Sterimol/B4: 10.7445  Sterimol/L: 13.3677 
 
 Surface and Volume Properties
  Accessible surface: 653.27  Positive charged surface: 501.066  Negative charged surface: 152.205  Volume: 398.25
  Hydrophobic surface: 625.92  Hydrophilic surface: 27.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03349412
PUBCHEM-ZINC05689114