MMsINC Database Search


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MMsINC code: MMs02610450

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O(c1cc2CCCc2cc1)c1ncc(cn1)-c1ccc(OC)cc1

InChI:

InChI=1/C20H18N2O2/c1-23-18-8-5-15(6-9-18)17-12-21-20(22-13-17)24-19-10-7-14-3-2-4-16(14)11-19/h5-13H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5133 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -6.50997	SlogP: 4.43314	Reactive groups: 0

Topological Properties
Globularity: 0.0410718	Sterimol/B1: 3.41639	Sterimol/B2: 3.78806	Sterimol/B3: 4.51938
Sterimol/B4: 4.96674	Sterimol/L: 19.7039

Surface and Volume Properties
Accessible surface: 595.335	Positive charged surface: 403.037	Negative charged surface: 181.226	Volume: 313.375
Hydrophobic surface: 556.141	Hydrophilic surface: 39.194

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.