MMsINC Database Search


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MMsINC code: MMs00729855

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

o1cccc1CNC(=O)c1cc2c(cc1)C(=O)N(C(C)c1ccccc1)C2=O

InChI:

InChI=1/C22H18N2O4/c1-14(15-6-3-2-4-7-15)24-21(26)18-10-9-16(12-19(18)22(24)27)20(25)23-13-17-8-5-11-28-17/h2-12,14H,13H2,1H3,(H,23,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7959 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -5.69544	SlogP: 3.9287	Reactive groups: 0

Topological Properties
Globularity: 0.0548006	Sterimol/B1: 2.44025	Sterimol/B2: 2.44917	Sterimol/B3: 4.99111
Sterimol/B4: 6.79343	Sterimol/L: 19.4236

Surface and Volume Properties
Accessible surface: 643.821	Positive charged surface: 332.252	Negative charged surface: 311.57	Volume: 350
Hydrophobic surface: 503.943	Hydrophilic surface: 139.878

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.