MMsINC Database Search


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MMsINC code: MMs01032302

Type: Neutral
Formula: C₂₄H₂₂N₄O₃

SMILES:

O=C1N(Cc2ccccc2)C(=O)N(c2ncccc12)CC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C24H22N4O3/c1-16-10-11-20(17(2)13-16)26-21(29)15-27-22-19(9-6-12-25-22)23(30)28(24(27)31)14-18-7-4-3-5-8-18/h3-13H,14-15H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8549 kcal/mol

Physical Properties
Molecular Weight: 414.465 g/mol	logS: -5.17776	SlogP: 4.18594	Reactive groups: 0

Topological Properties
Globularity: 0.091444	Sterimol/B1: 2.39412	Sterimol/B2: 5.24378	Sterimol/B3: 5.98102
Sterimol/B4: 7.37573	Sterimol/L: 18.917

Surface and Volume Properties
Accessible surface: 703.557	Positive charged surface: 437.704	Negative charged surface: 265.853	Volume: 395.625
Hydrophobic surface: 607.471	Hydrophilic surface: 96.086

Pharmacophoric Properties
Hydrogen bond donors: 1	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.