MMsINC Database Search


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MMsINC code: MMs02706359

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1cc(C)c(cc1)C)cc(NC(=O)CC)cc2

InChI:

InChI=1/C18H18N2O2/c1-4-17(21)19-14-7-8-16-15(10-14)20-18(22-16)13-6-5-11(2)12(3)9-13/h5-10H,4H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9119 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -6.05961	SlogP: 4.46014	Reactive groups: 0

Topological Properties
Globularity: 0.0107517	Sterimol/B1: 2.52617	Sterimol/B2: 2.55544	Sterimol/B3: 3.18311
Sterimol/B4: 7.17554	Sterimol/L: 18.2056

Surface and Volume Properties
Accessible surface: 560.228	Positive charged surface: 352.315	Negative charged surface: 207.913	Volume: 291.125
Hydrophobic surface: 461.004	Hydrophilic surface: 99.224

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.