MMsINC Database Search


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MMsINC code: MMs02039778

Type: Neutral
Formula: C₂₄H₂₂N₄O₃

SMILES:

O=C1N(Cc2ccccc2)C(=O)N(c2ncccc12)CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C24H22N4O3/c1-17-9-11-18(12-10-17)14-26-21(29)16-27-22-20(8-5-13-25-22)23(30)28(24(27)31)15-19-6-3-2-4-7-19/h2-13H,14-16H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1613 kcal/mol

Physical Properties
Molecular Weight: 414.465 g/mol	logS: -4.96133	SlogP: 3.82162	Reactive groups: 0

Topological Properties
Globularity: 0.0444078	Sterimol/B1: 2.81234	Sterimol/B2: 4.46071	Sterimol/B3: 4.59233
Sterimol/B4: 8.36723	Sterimol/L: 20.2449

Surface and Volume Properties
Accessible surface: 712.248	Positive charged surface: 446.872	Negative charged surface: 265.376	Volume: 394.625
Hydrophobic surface: 598.557	Hydrophilic surface: 113.691

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.