MMsINC Database Search


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MMsINC code: MMs02169070

Type: Tautomer
Formula: C₁₄H₂₁NO

SMILES:

Oc1ccccc1/C(=N/CCCCCC)/C

InChI:

InChI=1/C14H21NO/c1-3-4-5-8-11-15-12(2)13-9-6-7-10-14(13)16/h6-7,9-10,16H,3-5,8,11H2,1-2H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8657 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -3.50461	SlogP: 3.7815	Reactive groups: 0

Topological Properties
Globularity: 0.0418552	Sterimol/B1: 2.50532	Sterimol/B2: 3.7721	Sterimol/B3: 4.4831
Sterimol/B4: 4.50695	Sterimol/L: 17.0632

Surface and Volume Properties
Accessible surface: 502.58	Positive charged surface: 359.713	Negative charged surface: 142.867	Volume: 246
Hydrophobic surface: 434.784	Hydrophilic surface: 67.796

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:

Parent related molecule:

MMs02169069
MAYBRIDGE-ZINC04337348