MMsINC Database Search


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MMsINC code: MMs00497163

Type: Neutral
Formula: C₂₁H₁₈N₂O

SMILES:

Oc1ccc(\N=C\c2cc3c4c(n(c3cc2)CC)cccc4)cc1

InChI:

InChI=1/C21H18N2O/c1-2-23-20-6-4-3-5-18(20)19-13-15(7-12-21(19)23)14-22-16-8-10-17(24)11-9-16/h3-14,24H,2H2,1H3/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8799 kcal/mol

Physical Properties
Molecular Weight: 314.388 g/mol	logS: -5.30547	SlogP: 5.537	Reactive groups: 0

Topological Properties
Globularity: 0.0262661	Sterimol/B1: 2.02265	Sterimol/B2: 2.40919	Sterimol/B3: 4.18035
Sterimol/B4: 8.24883	Sterimol/L: 18.1846

Surface and Volume Properties
Accessible surface: 592.008	Positive charged surface: 344.21	Negative charged surface: 236.146	Volume: 320.25
Hydrophobic surface: 501.728	Hydrophilic surface: 90.28

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.