MMsINC Database Search


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MMsINC code: MMs03302787

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(N1CCN=C1Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H18N2O/c1-14-7-9-16(10-8-14)18(21)20-12-11-19-17(20)13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.449 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.35923	SlogP: 3.09199	Reactive groups: 0

Topological Properties
Globularity: 0.0458149	Sterimol/B1: 3.60046	Sterimol/B2: 3.73768	Sterimol/B3: 4.10662
Sterimol/B4: 4.70793	Sterimol/L: 17.3587

Surface and Volume Properties
Accessible surface: 540.765	Positive charged surface: 347.564	Negative charged surface: 193.201	Volume: 283.375
Hydrophobic surface: 502.172	Hydrophilic surface: 38.593

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.