MMsINC Database Search


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MMsINC code: MMs00598974

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(CC(=O)Nc1nccc(c1)C)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C18H22N2O2/c1-12(2)15-6-5-13(3)9-16(15)22-11-18(21)20-17-10-14(4)7-8-19-17/h5-10,12H,11H2,1-4H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.508 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -4.62356	SlogP: 3.83934	Reactive groups: 0

Topological Properties
Globularity: 0.0274809	Sterimol/B1: 1.97368	Sterimol/B2: 3.59546	Sterimol/B3: 3.65115
Sterimol/B4: 8.89555	Sterimol/L: 17.0431

Surface and Volume Properties
Accessible surface: 596.233	Positive charged surface: 403.954	Negative charged surface: 192.279	Volume: 310.25
Hydrophobic surface: 491.898	Hydrophilic surface: 104.335

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.