MMsINC Database Search


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MMsINC code: MMs01985122

Type: Neutral
Formula: C₂₃H₁₈N₂O₃

SMILES:

O=C1N(C(=O)CC1)c1ccc(cc1)C(=O)Nc1c2c3c(CCc3ccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.761 kcal/mol

Physical Properties
Molecular Weight: 370.408 g/mol	logS: -6.47464	SlogP: 3.84404	Reactive groups: 0

Topological Properties
Globularity: 0.0242912	Sterimol/B1: 2.52091	Sterimol/B2: 3.62136	Sterimol/B3: 4.2775
Sterimol/B4: 7.37841	Sterimol/L: 18.8489

Surface and Volume Properties
Accessible surface: 619.966	Positive charged surface: 349.459	Negative charged surface: 260.15	Volume: 343.375
Hydrophobic surface: 507.996	Hydrophilic surface: 111.97

Pharmacophoric Properties
Hydrogen bond donors: 1	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.