MMsINC Database Search


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MMsINC code: MMs02741793

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(C(C)(c1ccc(N)cc1)c1ccc(N)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.201 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.04461	SlogP: 2.746	Reactive groups: 0

Topological Properties
Globularity: 0.213503	Sterimol/B1: 2.19827	Sterimol/B2: 3.49114	Sterimol/B3: 6.14489
Sterimol/B4: 6.21308	Sterimol/L: 13.4372

Surface and Volume Properties
Accessible surface: 471.566	Positive charged surface: 297.33	Negative charged surface: 174.236	Volume: 258
Hydrophobic surface: 305.712	Hydrophilic surface: 165.854

Pharmacophoric Properties
Hydrogen bond donors: 2	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.