MMsINC Database Search


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MMsINC code: MMs00656496

Type: Neutral
Formula: C₂₄H₁₈N₄O₃

SMILES:

O=C1N(C(=Nc2c1cccc2)C(N1C(=O)c2c(cccc2)C1=O)CC)c1ncccc1

InChI:

InChI=1/C24H18N4O3/c1-2-19(27-22(29)15-9-3-4-10-16(15)23(27)30)21-26-18-12-6-5-11-17(18)24(31)28(21)20-13-7-8-14-25-20/h3-14,19H,2H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.169 kcal/mol

Physical Properties
Molecular Weight: 410.433 g/mol	logS: -5.83561	SlogP: 3.8468	Reactive groups: 0

Topological Properties
Globularity: 0.181611	Sterimol/B1: 2.54348	Sterimol/B2: 3.40334	Sterimol/B3: 6.45218
Sterimol/B4: 10.0889	Sterimol/L: 14.2062

Surface and Volume Properties
Accessible surface: 635.216	Positive charged surface: 363.421	Negative charged surface: 271.795	Volume: 378.5
Hydrophobic surface: 527.214	Hydrophilic surface: 108.002

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.