MMsINC Database Search


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

MMsINC code: MMs01435462

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H22N2O/c1-14(2)15-7-9-16(10-8-15)20(23)21-12-11-17-13-22-19-6-4-3-5-18(17)19/h3-10,13-14,22H,11-12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2249 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -5.15464	SlogP: 4.26377	Reactive groups: 0

Topological Properties
Globularity: 0.0469359	Sterimol/B1: 2.6973	Sterimol/B2: 3.55804	Sterimol/B3: 5.0471
Sterimol/B4: 5.87272	Sterimol/L: 18.9817

Surface and Volume Properties
Accessible surface: 605.071	Positive charged surface: 373.068	Negative charged surface: 227.186	Volume: 320.375
Hydrophobic surface: 475.355	Hydrophilic surface: 129.716

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.