MMsINC Database Search


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MMsINC code: MMs00850050

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

Oc1ccccc1CNc1ccc(cc1)C

InChI:

InChI=1/C14H15NO/c1-11-6-8-13(9-7-11)15-10-12-4-2-3-5-14(12)16/h2-9,15-16H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.741 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -3.06121	SlogP: 3.57912	Reactive groups: 0

Topological Properties
Globularity: 0.0800272	Sterimol/B1: 3.39018	Sterimol/B2: 3.52327	Sterimol/B3: 3.54588
Sterimol/B4: 3.63578	Sterimol/L: 15.1007

Surface and Volume Properties
Accessible surface: 457.421	Positive charged surface: 274.701	Negative charged surface: 182.72	Volume: 224.25
Hydrophobic surface: 397.668	Hydrophilic surface: 59.753

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.