MMsINC Database Search


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MMsINC code: MMs00278577

Type: Neutral
Formula: C₂₄H₂₀N₄O₂

SMILES:

O=C(Nc1ccc(cc1)-c1nc(c2cc(NC(=O)C)ccc2n1)-c1ccccc1)C

InChI:

InChI=1/C24H20N4O2/c1-15(29)25-19-10-8-18(9-11-19)24-27-22-13-12-20(26-16(2)30)14-21(22)23(28-24)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,25,29)(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.392 kcal/mol

Physical Properties
Molecular Weight: 396.45 g/mol	logS: -7.63416	SlogP: 4.8806	Reactive groups: 0

Topological Properties
Globularity: 0.0181731	Sterimol/B1: 2.60313	Sterimol/B2: 3.41224	Sterimol/B3: 5.01003
Sterimol/B4: 7.41219	Sterimol/L: 20.2821

Surface and Volume Properties
Accessible surface: 689.757	Positive charged surface: 395.705	Negative charged surface: 281.002	Volume: 380.75
Hydrophobic surface: 555.861	Hydrophilic surface: 133.896

Pharmacophoric Properties
Hydrogen bond donors: 2	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.