MMsINC Database Search


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MMsINC code: MMs03141156

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

OC(CNc1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C16H19NO/c1-12-3-7-14(8-4-12)16(18)11-17-15-9-5-13(2)6-10-15/h3-10,16-18H,11H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7485 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -3.69454	SlogP: 3.54444	Reactive groups: 0

Topological Properties
Globularity: 0.054586	Sterimol/B1: 2.57372	Sterimol/B2: 3.56772	Sterimol/B3: 3.65338
Sterimol/B4: 5.5701	Sterimol/L: 16.9177

Surface and Volume Properties
Accessible surface: 511.87	Positive charged surface: 311.066	Negative charged surface: 200.804	Volume: 261.375
Hydrophobic surface: 458.15	Hydrophilic surface: 53.72

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.