MMsINC Database Search


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MMsINC code: MMs01032402

Type: Neutral
Formula: C₂₂H₂₆N₄O₃

SMILES:

O=C1N(CCC(C)C)C(=O)N(c2ncccc12)CC(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C22H26N4O3/c1-14(2)9-11-25-21(28)17-6-5-10-23-20(17)26(22(25)29)13-19(27)24-18-12-15(3)7-8-16(18)4/h5-8,10,12,14H,9,11,13H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2141 kcal/mol

Physical Properties
Molecular Weight: 394.475 g/mol	logS: -4.96928	SlogP: 3.76544	Reactive groups: 0

Topological Properties
Globularity: 0.118379	Sterimol/B1: 2.34035	Sterimol/B2: 2.68963	Sterimol/B3: 7.17327
Sterimol/B4: 10.061	Sterimol/L: 17.6784

Surface and Volume Properties
Accessible surface: 691.343	Positive charged surface: 465.153	Negative charged surface: 226.19	Volume: 382
Hydrophobic surface: 562.515	Hydrophilic surface: 128.828

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.