MMsINC Database Search


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MMsINC code: MMs00231190

Type: Neutral
Formula: C₂₄H₁₈N₄O₃

SMILES:

O=C1N(C(=Nc2c1cccc2)CCN1C(=O)c2c(cccc2)C1=O)c1nc(ccc1)C

InChI:

InChI=1/C24H18N4O3/c1-15-7-6-12-20(25-15)28-21(26-19-11-5-4-10-18(19)24(28)31)13-14-27-22(29)16-8-2-3-9-17(16)23(27)30/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8414 kcal/mol

Physical Properties
Molecular Weight: 410.433 g/mol	logS: -5.50194	SlogP: 3.76672	Reactive groups: 0

Topological Properties
Globularity: 0.104589	Sterimol/B1: 2.3595	Sterimol/B2: 2.5485	Sterimol/B3: 6.07899
Sterimol/B4: 10.4868	Sterimol/L: 17.6968

Surface and Volume Properties
Accessible surface: 674.14	Positive charged surface: 377.833	Negative charged surface: 296.307	Volume: 377.25
Hydrophobic surface: 552.486	Hydrophilic surface: 121.654

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