MMsINC Database Search


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

MMsINC code: MMs00588466

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

OC(CNc1cc(ccc1)C)Cn1c2c(cccc2)c(C)c1C

InChI:

InChI=1/C20H24N2O/c1-14-7-6-8-17(11-14)21-12-18(23)13-22-16(3)15(2)19-9-4-5-10-20(19)22/h4-11,18,21,23H,12-13H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6684 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -3.90483	SlogP: 4.30596	Reactive groups: 0

Topological Properties
Globularity: 0.0719271	Sterimol/B1: 2.28321	Sterimol/B2: 5.15127	Sterimol/B3: 5.34726
Sterimol/B4: 5.89222	Sterimol/L: 17.2595

Surface and Volume Properties
Accessible surface: 598.867	Positive charged surface: 365.364	Negative charged surface: 228.662	Volume: 328.375
Hydrophobic surface: 550.326	Hydrophilic surface: 48.541

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.