MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00607063

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(c2ccc(cc2C)C)C(=O)CC1Nc1cc(C)c(cc1)C

InChI:

InChI=1/C20H22N2O2/c1-12-5-8-18(15(4)9-12)22-19(23)11-17(20(22)24)21-16-7-6-13(2)14(3)10-16/h5-10,17,21H,11H2,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.501 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -5.07208	SlogP: 3.66428	Reactive groups: 0

Topological Properties
Globularity: 0.114568	Sterimol/B1: 2.52571	Sterimol/B2: 4.02932	Sterimol/B3: 4.35091
Sterimol/B4: 7.08633	Sterimol/L: 17.1291

Surface and Volume Properties
Accessible surface: 598.326	Positive charged surface: 348.395	Negative charged surface: 249.931	Volume: 326.875
Hydrophobic surface: 526.874	Hydrophilic surface: 71.452

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.