MMsINC Database Search


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MMsINC code: MMs01029344

Type: Neutral
Formula: C₂₄H₂₀N₄O₃

SMILES:

O=C1N(N=C(c2c1cccc2)Cc1ccncc1)CC(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C24H20N4O3/c1-16(29)18-5-4-6-19(14-18)26-23(30)15-28-24(31)21-8-3-2-7-20(21)22(27-28)13-17-9-11-25-12-10-17/h2-12,14H,13,15H2,1H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.282 kcal/mol

Physical Properties
Molecular Weight: 412.449 g/mol	logS: -4.96539	SlogP: 3.32547	Reactive groups: 0

Topological Properties
Globularity: 0.182968	Sterimol/B1: 2.55207	Sterimol/B2: 5.91513	Sterimol/B3: 6.52932
Sterimol/B4: 6.98487	Sterimol/L: 15.6885

Surface and Volume Properties
Accessible surface: 685.822	Positive charged surface: 430.053	Negative charged surface: 255.769	Volume: 389.125
Hydrophobic surface: 552.42	Hydrophilic surface: 133.402

Pharmacophoric Properties
Hydrogen bond donors: 1	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.