MMsINC Database Search


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MMsINC code: MMs02662839

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(Nc1nccc(c1)C)C(CC)c1ccccc1

InChI:

InChI=1/C16H18N2O/c1-3-14(13-7-5-4-6-8-13)16(19)18-15-11-12(2)9-10-17-15/h4-11,14H,3H2,1-2H3,(H,17,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2933 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.66037	SlogP: 3.52232	Reactive groups: 0

Topological Properties
Globularity: 0.0634536	Sterimol/B1: 2.25262	Sterimol/B2: 2.92061	Sterimol/B3: 4.18188
Sterimol/B4: 7.35468	Sterimol/L: 15.2529

Surface and Volume Properties
Accessible surface: 513.049	Positive charged surface: 339.842	Negative charged surface: 173.207	Volume: 264.25
Hydrophobic surface: 447.084	Hydrophilic surface: 65.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.