MMsINC Database Search


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MMsINC code: MMs00265874

Type: Neutral
Formula: C₂₃H₁₈N₂O₃

SMILES:

O=C1N(CC(O)Cn2c3c(c4c2cccc4)cccc3)C(=O)c2c1cccc2

InChI:

InChI=1/C23H18N2O3/c26-15(14-25-22(27)18-9-1-2-10-19(18)23(25)28)13-24-20-11-5-3-7-16(20)17-8-4-6-12-21(17)24/h1-12,15,26H,13-14H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7314 kcal/mol

Physical Properties
Molecular Weight: 370.408 g/mol	logS: -5.55712	SlogP: 3.718	Reactive groups: 0

Topological Properties
Globularity: 0.0927234	Sterimol/B1: 2.65304	Sterimol/B2: 2.8864	Sterimol/B3: 4.85131
Sterimol/B4: 9.04192	Sterimol/L: 15.8609

Surface and Volume Properties
Accessible surface: 615.965	Positive charged surface: 323.835	Negative charged surface: 281.273	Volume: 351.25
Hydrophobic surface: 527.181	Hydrophilic surface: 88.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.