MMsINC Database Search


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MMsINC code: MMs02361547

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

Oc1ccccc1/C(=N\CCC)/C

InChI:

InChI=1/C11H15NO/c1-3-8-12-9(2)10-6-4-5-7-11(10)13/h4-7,13H,3,8H2,1-2H3/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0293 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.95895	SlogP: 2.6112	Reactive groups: 0

Topological Properties
Globularity: 0.17533	Sterimol/B1: 2.89578	Sterimol/B2: 3.65413	Sterimol/B3: 4.19765
Sterimol/B4: 5.79346	Sterimol/L: 10.7562

Surface and Volume Properties
Accessible surface: 400.169	Positive charged surface: 263.673	Negative charged surface: 136.497	Volume: 194.25
Hydrophobic surface: 326.747	Hydrophilic surface: 73.422

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

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Ions/Tautomers related molecules

MMs02361548
NCID-ZINC01748780