MMsINC Database Search


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MMsINC code: MMs02311066

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(N(C)c1ccc(cc1C)C)Nc1ccccc1

InChI:

InChI=1/C16H18N2O/c1-12-9-10-15(13(2)11-12)18(3)16(19)17-14-7-5-4-6-8-14/h4-11H,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6986 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.78045	SlogP: 3.97174	Reactive groups: 0

Topological Properties
Globularity: 0.117495	Sterimol/B1: 3.22407	Sterimol/B2: 3.39771	Sterimol/B3: 5.16743
Sterimol/B4: 5.6958	Sterimol/L: 15.3605

Surface and Volume Properties
Accessible surface: 504.889	Positive charged surface: 316.802	Negative charged surface: 188.086	Volume: 265.625
Hydrophobic surface: 477.371	Hydrophilic surface: 27.518

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.