MMsINC Database Search


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

MMsINC code: MMs02689086

Type: Neutral
Formula: C₁₅H₁₉NO₂

SMILES:

Oc1cc(C)c(NC=2CC(CC(=O)C=2)(C)C)cc1

InChI:

InChI=1/C15H19NO2/c1-10-6-12(17)4-5-14(10)16-11-7-13(18)9-15(2,3)8-11/h4-7,16-17H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3599 kcal/mol

Physical Properties
Molecular Weight: 245.322 g/mol	logS: -3.02747	SlogP: 3.38552	Reactive groups: 1

Topological Properties
Globularity: 0.139664	Sterimol/B1: 2.11835	Sterimol/B2: 3.11527	Sterimol/B3: 5.15439
Sterimol/B4: 6.56193	Sterimol/L: 12.6595

Surface and Volume Properties
Accessible surface: 473.565	Positive charged surface: 298.149	Negative charged surface: 175.416	Volume: 249.25
Hydrophobic surface: 336.728	Hydrophilic surface: 136.837

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.