MMsINC Database Search


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

MMsINC code: MMs00816571

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O(C)c1ccccc1CN1CCc2c([nH]c3c2cccc3)C1

InChI:

InChI=1/C19H20N2O/c1-22-19-9-5-2-6-14(19)12-21-11-10-16-15-7-3-4-8-17(15)20-18(16)13-21/h2-9,20H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2479 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -3.7013	SlogP: 4.26757	Reactive groups: 0

Topological Properties
Globularity: 0.150771	Sterimol/B1: 2.35165	Sterimol/B2: 2.52225	Sterimol/B3: 6.0632
Sterimol/B4: 6.97225	Sterimol/L: 14.7028

Surface and Volume Properties
Accessible surface: 551.11	Positive charged surface: 389.073	Negative charged surface: 156.573	Volume: 298.375
Hydrophobic surface: 509.66	Hydrophilic surface: 41.45

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

MMs00816572
CHEMBRIDGE-ZINC04977529