MMsINC Database Search


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MMsINC code: MMs00585035

Type: Neutral
Formula: C₂₁H₁₈N₂O

SMILES:

O(Cc1ccccc1)c1cc2c3CCCC4=NC=Cn(c34)c2cc1

InChI:

InChI=1/C21H18N2O/c1-2-5-15(6-3-1)14-24-16-9-10-20-18(13-16)17-7-4-8-19-21(17)23(20)12-11-22-19/h1-3,5-6,9-13H,4,7-8,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9792 kcal/mol

Physical Properties
Molecular Weight: 314.388 g/mol	logS: -4.39539	SlogP: 5.05387	Reactive groups: 0

Topological Properties
Globularity: 0.0382003	Sterimol/B1: 3.61293	Sterimol/B2: 3.64653	Sterimol/B3: 3.96306
Sterimol/B4: 5.90761	Sterimol/L: 17.4628

Surface and Volume Properties
Accessible surface: 576.582	Positive charged surface: 356.684	Negative charged surface: 213.93	Volume: 313.875
Hydrophobic surface: 540.361	Hydrophilic surface: 36.221

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.