MMsINC Database Search


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MMsINC code: MMs02827959

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

o1c2c(nc1C(CC)CC)cccc2

InChI:

InChI=1/C12H15NO/c1-3-9(4-2)12-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6312 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -3.44116	SlogP: 3.7314	Reactive groups: 0

Topological Properties
Globularity: 0.12803	Sterimol/B1: 2.46827	Sterimol/B2: 3.57393	Sterimol/B3: 4.13579
Sterimol/B4: 5.98897	Sterimol/L: 12.5183

Surface and Volume Properties
Accessible surface: 417.103	Positive charged surface: 268.297	Negative charged surface: 148.806	Volume: 200.25
Hydrophobic surface: 346.948	Hydrophilic surface: 70.155

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.