MMsINC Database Search


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MMsINC code: MMs01992595

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(Nc1ccc(cc1)C)N(Cc1ccccc1)C

InChI:

InChI=1/C16H18N2O/c1-13-8-10-15(11-9-13)17-16(19)18(2)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9298 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.56402	SlogP: 3.92532	Reactive groups: 0

Topological Properties
Globularity: 0.0907291	Sterimol/B1: 3.65879	Sterimol/B2: 3.81931	Sterimol/B3: 3.95367
Sterimol/B4: 5.92303	Sterimol/L: 15.6441

Surface and Volume Properties
Accessible surface: 513.07	Positive charged surface: 331.518	Negative charged surface: 181.552	Volume: 265.25
Hydrophobic surface: 478.447	Hydrophilic surface: 34.623

Pharmacophoric Properties
Hydrogen bond donors: 1	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.