MMsINC Database Search


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MMsINC code: MMs00731883

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(N(C)C)NC(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7887 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.03414	SlogP: 3.1427	Reactive groups: 0

Topological Properties
Globularity: 0.24522	Sterimol/B1: 2.96797	Sterimol/B2: 4.44054	Sterimol/B3: 5.02394
Sterimol/B4: 6.67794	Sterimol/L: 12.5777

Surface and Volume Properties
Accessible surface: 504.659	Positive charged surface: 335.189	Negative charged surface: 169.47	Volume: 267.125
Hydrophobic surface: 475.399	Hydrophilic surface: 29.26

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.