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MMsINC code: MMs02121999

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(N)CCO

InChI:

InChI=1/C16H19NO2/c17-16(10-11-18)14-6-8-15(9-7-14)19-12-13-4-2-1-3-5-13/h1-9,16,18H,10-12,17H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7308 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -2.86731	SlogP: 3.0097	Reactive groups: 0

Topological Properties
Globularity: 0.0521928	Sterimol/B1: 3.31335	Sterimol/B2: 3.57136	Sterimol/B3: 4.00081
Sterimol/B4: 4.22634	Sterimol/L: 18.0393

Surface and Volume Properties
Accessible surface: 534.501	Positive charged surface: 343.242	Negative charged surface: 191.259	Volume: 268
Hydrophobic surface: 423.094	Hydrophilic surface: 111.407

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02122000
KEYORGANICS-ZINC04089656