MMsINC Database Search


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MMsINC code: MMs00178105

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

o1nc(cc1-c1ccccc1)C(=O)N1C(CC(CC1C)C)C

InChI:

InChI=1/C18H22N2O2/c1-12-9-13(2)20(14(3)10-12)18(21)16-11-17(22-19-16)15-7-5-4-6-8-15/h4-8,11-14H,9-10H2,1-3H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.456 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -4.54326	SlogP: 3.9907	Reactive groups: 0

Topological Properties
Globularity: 0.0582334	Sterimol/B1: 2.48404	Sterimol/B2: 2.80327	Sterimol/B3: 5.44815
Sterimol/B4: 6.00947	Sterimol/L: 17.1932

Surface and Volume Properties
Accessible surface: 545.984	Positive charged surface: 345.35	Negative charged surface: 200.635	Volume: 302.125
Hydrophobic surface: 454.605	Hydrophilic surface: 91.379

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.