MMsINC Database Search


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

MMsINC code: MMs00611028

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

O=C(NC(C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C14H15NO/c1-10(2)15-14(16)13-9-5-7-11-6-3-4-8-12(11)13/h3-10H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7838 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -4.06331	SlogP: 2.978	Reactive groups: 0

Topological Properties
Globularity: 0.0416292	Sterimol/B1: 2.23039	Sterimol/B2: 3.65141	Sterimol/B3: 4.23213
Sterimol/B4: 6.22244	Sterimol/L: 13.4516

Surface and Volume Properties
Accessible surface: 441.87	Positive charged surface: 257.192	Negative charged surface: 173.54	Volume: 224.25
Hydrophobic surface: 375.589	Hydrophilic surface: 66.281

Pharmacophoric Properties
Hydrogen bond donors: 1	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.