MMsINC Database Search


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MMsINC code: MMs03803088

Type: Neutral
Formula: C₁₄H₁₇NO

SMILES:

O=C(C(C)C)c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C14H17NO/c1-4-15-9-12(14(16)10(2)3)11-7-5-6-8-13(11)15/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.696 kcal/mol

Physical Properties
Molecular Weight: 215.296 g/mol	logS: -2.61181	SlogP: 3.7663	Reactive groups: 0

Topological Properties
Globularity: 0.0915235	Sterimol/B1: 2.37179	Sterimol/B2: 2.61299	Sterimol/B3: 4.16078
Sterimol/B4: 8.25074	Sterimol/L: 12.155

Surface and Volume Properties
Accessible surface: 450.737	Positive charged surface: 280.646	Negative charged surface: 163.566	Volume: 230.75
Hydrophobic surface: 360.014	Hydrophilic surface: 90.723

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.