MMsINC Database Search


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MMsINC code: MMs02621060

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

OC=1N2CCc3c2c(ccc3)C(=O)C=1C(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C20H18N2O3/c1-11-6-7-12(2)15(10-11)21-19(24)16-18(23)14-5-3-4-13-8-9-22(17(13)14)20(16)25/h3-7,10,25H,8-9H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5982 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -4.82618	SlogP: 3.27051	Reactive groups: 1

Topological Properties
Globularity: 0.0641347	Sterimol/B1: 2.53576	Sterimol/B2: 2.6659	Sterimol/B3: 4.6684
Sterimol/B4: 6.79398	Sterimol/L: 16.423

Surface and Volume Properties
Accessible surface: 570.501	Positive charged surface: 345.012	Negative charged surface: 225.489	Volume: 314.5
Hydrophobic surface: 470.537	Hydrophilic surface: 99.964

Pharmacophoric Properties
Hydrogen bond donors: 3	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.