MMsINC Database Search


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MMsINC code: MMs02232481

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

O=C(\C=C\c1ccccc1)CCN(CC)CC

InChI:

InChI=1/C15H21NO/c1-3-16(4-2)13-12-15(17)11-10-14-8-6-5-7-9-14/h5-11H,3-4,12-13H2,1-2H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7822 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -2.62984	SlogP: 3.0008	Reactive groups: 1

Topological Properties
Globularity: 0.0403437	Sterimol/B1: 2.34787	Sterimol/B2: 3.09051	Sterimol/B3: 3.86818
Sterimol/B4: 6.0345	Sterimol/L: 16.1258

Surface and Volume Properties
Accessible surface: 521.079	Positive charged surface: 333.269	Negative charged surface: 187.81	Volume: 258.5
Hydrophobic surface: 443.186	Hydrophilic surface: 77.893

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02232482
NCID-ZINC01572872