MMsINC Database Search


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MMsINC code: MMs00551306

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C1N(C)C(Cc2c1cccc2)(C)C

InChI:

InChI=1/C12H15NO/c1-12(2)8-9-6-4-5-7-10(9)11(14)13(12)3/h4-7H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8875 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -2.26331	SlogP: 2.09327	Reactive groups: 0

Topological Properties
Globularity: 0.138411	Sterimol/B1: 2.04614	Sterimol/B2: 2.98435	Sterimol/B3: 4.82188
Sterimol/B4: 5.38851	Sterimol/L: 10.9172

Surface and Volume Properties
Accessible surface: 385.567	Positive charged surface: 252.931	Negative charged surface: 132.637	Volume: 197.625
Hydrophobic surface: 319.655	Hydrophilic surface: 65.912

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.