MMsINC Database Search


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

MMsINC code: MMs02412632

Type: Neutral
Formula: C₁₈H₁₇NO

SMILES:

O=C1CCC2(CC1N)c1c(-c3c2cccc3)cccc1

InChI:

InChI=1/C18H17NO/c19-16-11-18(10-9-17(16)20)14-7-3-1-5-12(14)13-6-2-4-8-15(13)18/h1-8,16H,9-11,19H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.139 kcal/mol

Physical Properties
Molecular Weight: 263.34 g/mol	logS: -4.17482	SlogP: 3.0334	Reactive groups: 0

Topological Properties
Globularity: 0.213015	Sterimol/B1: 2.54988	Sterimol/B2: 3.92713	Sterimol/B3: 4.28103
Sterimol/B4: 8.17192	Sterimol/L: 12.308

Surface and Volume Properties
Accessible surface: 463.218	Positive charged surface: 270.523	Negative charged surface: 184.351	Volume: 262
Hydrophobic surface: 368.504	Hydrophilic surface: 94.714

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

MMs02412633
NCID-ZINC04887254