MMsINC Database Search


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MMsINC code: MMs00089534

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O=C(Nc1ccc(cc1)Cc1ccncc1)c1ccc(cc1)C

InChI:

InChI=1/C20H18N2O/c1-15-2-6-18(7-3-15)20(23)22-19-8-4-16(5-9-19)14-17-10-12-21-13-11-17/h2-13H,14H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2374 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -4.68703	SlogP: 4.23309	Reactive groups: 0

Topological Properties
Globularity: 0.0437578	Sterimol/B1: 3.50897	Sterimol/B2: 3.59556	Sterimol/B3: 4.23387
Sterimol/B4: 4.2692	Sterimol/L: 18.1786

Surface and Volume Properties
Accessible surface: 575.343	Positive charged surface: 363.114	Negative charged surface: 212.228	Volume: 310.75
Hydrophobic surface: 522.19	Hydrophilic surface: 53.153

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.