MMsINC Database Search


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

MMsINC code: MMs00141730

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O=C1N(C(=O)CC1C(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H17NO2/c1-13(14-8-4-2-5-9-14)16-12-17(20)19(18(16)21)15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3/t13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.748 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.00012	SlogP: 3.3698	Reactive groups: 0

Topological Properties
Globularity: 0.120425	Sterimol/B1: 2.66808	Sterimol/B2: 2.75294	Sterimol/B3: 4.59978
Sterimol/B4: 7.0831	Sterimol/L: 13.3677

Surface and Volume Properties
Accessible surface: 508.445	Positive charged surface: 286.454	Negative charged surface: 221.991	Volume: 277.5
Hydrophobic surface: 430.6	Hydrophilic surface: 77.845

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.