MMsINC Database Search


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MMsINC code: MMs01685372

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)c1ccccc1NC(=O)Cc1ccccc1

InChI:

InChI=1/C22H18N4O2/c27-20(14-15-8-2-1-3-9-15)23-17-11-5-4-10-16(17)21(28)26-22-24-18-12-6-7-13-19(18)25-22/h1-13H,14H2,(H,23,27)(H2,24,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9546 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -6.40777	SlogP: 3.99637	Reactive groups: 0

Topological Properties
Globularity: 0.0296227	Sterimol/B1: 3.29512	Sterimol/B2: 3.30594	Sterimol/B3: 4.12245
Sterimol/B4: 9.13619	Sterimol/L: 19.4012

Surface and Volume Properties
Accessible surface: 651.385	Positive charged surface: 379.685	Negative charged surface: 271.7	Volume: 349.875
Hydrophobic surface: 536.246	Hydrophilic surface: 115.139

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.