MMsINC Database Search


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

MMsINC code: MMs01669810

Type: Neutral
Formula: C₂₀H₁₇NO₂

SMILES:

O1CCC(NC(=O)c2cc3c(cc2)cccc3)c2c1cccc2

InChI:

InChI=1/C20H17NO2/c22-20(16-10-9-14-5-1-2-6-15(14)13-16)21-18-11-12-23-19-8-4-3-7-17(18)19/h1-10,13,18H,11-12H2,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2485 kcal/mol

Physical Properties
Molecular Weight: 303.361 g/mol	logS: -5.57778	SlogP: 4.1889	Reactive groups: 0

Topological Properties
Globularity: 0.071552	Sterimol/B1: 3.10038	Sterimol/B2: 4.02603	Sterimol/B3: 4.49292
Sterimol/B4: 5.01718	Sterimol/L: 16.2145

Surface and Volume Properties
Accessible surface: 546.609	Positive charged surface: 308.926	Negative charged surface: 226.612	Volume: 296.875
Hydrophobic surface: 509.288	Hydrophilic surface: 37.321

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.