MMsINC Database Search


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MMsINC code: MMs03303898

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(N1CCN=C1Cc1ccccc1)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.443 kcal/mol

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

Topological Properties
Globularity: 0.0490436	Sterimol/B1: 2.35384	Sterimol/B2: 3.6215	Sterimol/B3: 3.71312
Sterimol/B4: 6.68937	Sterimol/L: 16.8951

Surface and Volume Properties
Accessible surface: 530.138	Positive charged surface: 343.816	Negative charged surface: 186.321	Volume: 284.25
Hydrophobic surface: 493.098	Hydrophilic surface: 37.04

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.