MMsINC Database Search


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MMsINC code: MMs02197513

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O=C(Nc1ccccc1)c1ccc(cc1)-c1ncc(cc1)CC

InChI:

InChI=1/C20H18N2O/c1-2-15-8-13-19(21-14-15)16-9-11-17(12-10-16)20(23)22-18-6-4-3-5-7-18/h3-14H,2H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9465 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -5.1676	SlogP: 4.56327	Reactive groups: 0

Topological Properties
Globularity: 0.0127712	Sterimol/B1: 2.16699	Sterimol/B2: 3.61373	Sterimol/B3: 3.78079
Sterimol/B4: 4.06146	Sterimol/L: 20.5595

Surface and Volume Properties
Accessible surface: 573.776	Positive charged surface: 336.805	Negative charged surface: 231.792	Volume: 308
Hydrophobic surface: 500.369	Hydrophilic surface: 73.407

Pharmacophoric Properties
Hydrogen bond donors: 1	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.