MMsINC Database Search


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MMsINC code: MMs03215865

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

Oc1ccc(cc1C)-c1cc(C)c(N)cc1

InChI:

InChI=1/C14H15NO/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8,16H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3759 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -3.49113	SlogP: 3.25824	Reactive groups: 0

Topological Properties
Globularity: 0.0108638	Sterimol/B1: 2.4519	Sterimol/B2: 2.5123	Sterimol/B3: 2.87253
Sterimol/B4: 5.92868	Sterimol/L: 13.2298

Surface and Volume Properties
Accessible surface: 441.415	Positive charged surface: 258.21	Negative charged surface: 172.021	Volume: 220.875
Hydrophobic surface: 345.75	Hydrophilic surface: 95.665

Pharmacophoric Properties
Hydrogen bond donors: 2	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.