MMsINC Database Search


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MMsINC code: MMs00563595

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

O(C)c1ccc(cc1)CNc1ccccc1O

InChI:

InChI=1/C14H15NO2/c1-17-12-8-6-11(7-9-12)10-15-13-4-2-3-5-14(13)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)=68.0575 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -2.63767	SlogP: 3.2793	Reactive groups: 0

Topological Properties
Globularity: 0.0657514	Sterimol/B1: 2.98908	Sterimol/B2: 3.63347	Sterimol/B3: 4.10345
Sterimol/B4: 4.35772	Sterimol/L: 16.2125

Surface and Volume Properties
Accessible surface: 478.863	Positive charged surface: 316.573	Negative charged surface: 162.29	Volume: 232.375
Hydrophobic surface: 408.246	Hydrophilic surface: 70.617

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.