MMsINC Database Search


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MMsINC code: MMs00514297

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

Oc1c2NC(CC(c2ccc1)C)(C)C

InChI:

InChI=1/C12H17NO/c1-8-7-12(2,3)13-11-9(8)5-4-6-10(11)14/h4-6,8,13-14H,7H2,1-3H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3419 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.37467	SlogP: 3.0899	Reactive groups: 0

Topological Properties
Globularity: 0.203761	Sterimol/B1: 2.2178	Sterimol/B2: 2.51656	Sterimol/B3: 4.21858
Sterimol/B4: 7.59524	Sterimol/L: 11.0548

Surface and Volume Properties
Accessible surface: 388.989	Positive charged surface: 265.972	Negative charged surface: 123.017	Volume: 202.625
Hydrophobic surface: 278.379	Hydrophilic surface: 110.61

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

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.