MMsINC Database Search


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MMsINC code: MMs03468372

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(C(N)Cc1ccccc1)CCC

InChI:

InChI=1/C12H17NO/c1-2-6-12(14)11(13)9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9,13H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2647 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.16697	SlogP: 1.92557	Reactive groups: 1

Topological Properties
Globularity: 0.0468694	Sterimol/B1: 2.79921	Sterimol/B2: 3.15482	Sterimol/B3: 3.32041
Sterimol/B4: 4.89712	Sterimol/L: 14.5368

Surface and Volume Properties
Accessible surface: 428.608	Positive charged surface: 275.06	Negative charged surface: 153.548	Volume: 208.5
Hydrophobic surface: 334.463	Hydrophilic surface: 94.145

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

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Ions/Tautomers related molecules

MMs03468373
PUBCHEM-ZINC05972845