MMsINC Database Search


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MMsINC code: MMs02348762

Type: Neutral
Formula: C₁₂H₁₉NO

SMILES:

Oc1cc(C(C)C)c(N(C)C)cc1C

InChI:

InChI=1/C12H19NO/c1-8(2)10-7-12(14)9(3)6-11(10)13(4)5/h6-8,14H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3069 kcal/mol

Physical Properties
Molecular Weight: 193.29 g/mol	logS: -2.30172	SlogP: 2.89002	Reactive groups: 0

Topological Properties
Globularity: 0.235701	Sterimol/B1: 3.50506	Sterimol/B2: 3.75365	Sterimol/B3: 4.07409
Sterimol/B4: 5.85849	Sterimol/L: 10.8906

Surface and Volume Properties
Accessible surface: 422.358	Positive charged surface: 325.147	Negative charged surface: 97.2114	Volume: 216.75
Hydrophobic surface: 339.468	Hydrophilic surface: 82.89

Pharmacophoric Properties
Hydrogen bond donors: 1	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.