MMsINC Database Search


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MMsINC code: MMs00124008

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

O=C1CCCc2c1n(c1c2cc(cc1)C(C)C)C

InChI:

InChI=1/C16H19NO/c1-10(2)11-7-8-14-13(9-11)12-5-4-6-15(18)16(12)17(14)3/h7-10H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0925 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -3.79854	SlogP: 4.17987	Reactive groups: 0

Topological Properties
Globularity: 0.0674199	Sterimol/B1: 2.38261	Sterimol/B2: 4.00977	Sterimol/B3: 4.865
Sterimol/B4: 5.58603	Sterimol/L: 13.6366

Surface and Volume Properties
Accessible surface: 477.152	Positive charged surface: 329.461	Negative charged surface: 141.707	Volume: 255.25
Hydrophobic surface: 393.655	Hydrophilic surface: 83.497

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.