MMsINC Database Search


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MMsINC code: MMs03278076

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

O1C(C)C(CN=C1c1ccccc1)CCCC

InChI:

InChI=1/C15H21NO/c1-3-4-8-14-11-16-15(17-12(14)2)13-9-6-5-7-10-13/h5-7,9-10,12,14H,3-4,8,11H2,1-2H3/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5714 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -4.28663	SlogP: 3.6583	Reactive groups: 0

Topological Properties
Globularity: 0.0506818	Sterimol/B1: 2.65346	Sterimol/B2: 2.85019	Sterimol/B3: 3.61097
Sterimol/B4: 5.65736	Sterimol/L: 16.6669

Surface and Volume Properties
Accessible surface: 497.646	Positive charged surface: 346.883	Negative charged surface: 150.763	Volume: 253.25
Hydrophobic surface: 435.913	Hydrophilic surface: 61.733

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.