MMsINC Database Search


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

MMsINC code: MMs01071988

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

O=C(NC(C)C)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C14H18N2O/c1-8(2)15-14(17)11-5-6-13-12(7-11)9(3)10(4)16-13/h5-8,16H,1-4H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2845 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -2.94919	SlogP: 2.92294	Reactive groups: 0

Topological Properties
Globularity: 0.0324691	Sterimol/B1: 2.02473	Sterimol/B2: 3.03826	Sterimol/B3: 3.50972
Sterimol/B4: 6.66632	Sterimol/L: 15.2927

Surface and Volume Properties
Accessible surface: 485.974	Positive charged surface: 305.163	Negative charged surface: 175.005	Volume: 241.75
Hydrophobic surface: 378.16	Hydrophilic surface: 107.814

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