MMsINC Database Search


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MMsINC code: MMs00376729

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1ccc(NC(=O)c3cc(OCC)ccc3)cc1)cccc2

InChI:

InChI=1/C22H18N2O3/c1-2-26-18-7-5-6-16(14-18)21(25)23-17-12-10-15(11-13-17)22-24-19-8-3-4-9-20(19)27-22/h3-14H,2H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3568 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -7.04813	SlogP: 5.1458	Reactive groups: 0

Topological Properties
Globularity: 0.00801659	Sterimol/B1: 2.34894	Sterimol/B2: 2.51549	Sterimol/B3: 3.15426
Sterimol/B4: 6.56208	Sterimol/L: 22.8443

Surface and Volume Properties
Accessible surface: 659.456	Positive charged surface: 383.413	Negative charged surface: 276.043	Volume: 344.5
Hydrophobic surface: 549.76	Hydrophilic surface: 109.696

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.