MMsINC Database Search


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

MMsINC code: MMs02318510

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

Oc1cc2c(n(Cc3ccccc3)c(C)c2CCN)cc1

InChI:

InChI=1/C18H20N2O/c1-13-16(9-10-19)17-11-15(21)7-8-18(17)20(13)12-14-5-3-2-4-6-14/h2-8,11,21H,9-10,12,19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7003 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.01452	SlogP: 3.47119	Reactive groups: 0

Topological Properties
Globularity: 0.103594	Sterimol/B1: 1.9987	Sterimol/B2: 3.15176	Sterimol/B3: 4.0166
Sterimol/B4: 8.6875	Sterimol/L: 14.0706

Surface and Volume Properties
Accessible surface: 529.576	Positive charged surface: 336.653	Negative charged surface: 187.928	Volume: 291.375
Hydrophobic surface: 397.438	Hydrophilic surface: 132.138

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02318511
NCID-ZINC01685324