MMsINC Database Search


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

MMsINC code: MMs00281065

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O=C1N(C(=O)c2c(cccc2)C1(C)C)c1ccc(cc1)C

InChI:

InChI=1/C18H17NO2/c1-12-8-10-13(11-9-12)19-16(20)14-6-4-5-7-15(14)18(2,3)17(19)21/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.243 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.69752	SlogP: 3.45962	Reactive groups: 0

Topological Properties
Globularity: 0.0955697	Sterimol/B1: 3.62171	Sterimol/B2: 3.62381	Sterimol/B3: 4.65782
Sterimol/B4: 4.74035	Sterimol/L: 15.1201

Surface and Volume Properties
Accessible surface: 507.082	Positive charged surface: 290.466	Negative charged surface: 216.616	Volume: 278.875
Hydrophobic surface: 425.47	Hydrophilic surface: 81.612

Pharmacophoric Properties
Hydrogen bond donors: 0	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.