MMsINC Database Search


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

MMsINC code: MMs02684306

Type: Neutral
Formula: C₁₄H₁₇NO

SMILES:

O=C(C(C)C)c1n(c2c(cccc2)c1C)C

InChI:

InChI=1/C14H17NO/c1-9(2)14(16)13-10(3)11-7-5-6-8-12(11)15(13)4/h5-9H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2126 kcal/mol

Physical Properties
Molecular Weight: 215.296 g/mol	logS: -2.59799	SlogP: 3.68462	Reactive groups: 0

Topological Properties
Globularity: 0.0713111	Sterimol/B1: 2.13486	Sterimol/B2: 3.38114	Sterimol/B3: 3.46051
Sterimol/B4: 7.18671	Sterimol/L: 12.7701

Surface and Volume Properties
Accessible surface: 434.952	Positive charged surface: 268.329	Negative charged surface: 162.003	Volume: 231
Hydrophobic surface: 371.555	Hydrophilic surface: 63.397

Pharmacophoric Properties
Hydrogen bond donors: 0	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.