MMsINC Database Search


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

MMsINC code: MMs00003410

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O(Cc1ccccc1)c1cc2c([nH]cc2CN(C)C)cc1

InChI:

InChI=1/C18H20N2O/c1-20(2)12-15-11-19-18-9-8-16(10-17(15)18)21-13-14-6-4-3-5-7-14/h3-11,19H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4264 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.36451	SlogP: 4.3413	Reactive groups: 0

Topological Properties
Globularity: 0.061858	Sterimol/B1: 2.50674	Sterimol/B2: 3.98947	Sterimol/B3: 4.72789
Sterimol/B4: 6.63378	Sterimol/L: 15.9684

Surface and Volume Properties
Accessible surface: 558.945	Positive charged surface: 383.801	Negative charged surface: 171.123	Volume: 292.75
Hydrophobic surface: 500.231	Hydrophilic surface: 58.714

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00003411
ACROSORGANICS-ZINC00057127