MMsINC Database Search


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MMsINC code: MMs01736312

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

Oc1ccccc1C(Nc1ccccc1)C

InChI:

InChI=1/C14H15NO/c1-11(13-9-5-6-10-14(13)16)15-12-7-3-2-4-8-12/h2-11,15-16H,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0076 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -2.9145	SlogP: 3.6608	Reactive groups: 0

Topological Properties
Globularity: 0.0803106	Sterimol/B1: 2.2323	Sterimol/B2: 2.93599	Sterimol/B3: 4.65464
Sterimol/B4: 5.38547	Sterimol/L: 13.9224

Surface and Volume Properties
Accessible surface: 449.86	Positive charged surface: 252.701	Negative charged surface: 197.159	Volume: 223.625
Hydrophobic surface: 383.484	Hydrophilic surface: 66.376

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.