MMsINC Database Search


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MMsINC code: MMs02568419

Type: Neutral
Formula: C₂₂H₂₄N₄O₃

SMILES:

O(C)c1cc(ccc1OC)CCN1CC(=O)C(c2nc3c(n2C)cccc3)=C1N

InChI:

InChI=1/C22H24N4O3/c1-25-16-7-5-4-6-15(16)24-22(25)20-17(27)13-26(21(20)23)11-10-14-8-9-18(28-2)19(12-14)29-3/h4-9,12H,10-11,13,23H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.466 kcal/mol

Physical Properties
Molecular Weight: 392.459 g/mol	logS: -4.14046	SlogP: 2.70437	Reactive groups: 1

Topological Properties
Globularity: 0.0380086	Sterimol/B1: 2.3494	Sterimol/B2: 3.2777	Sterimol/B3: 5.20145
Sterimol/B4: 6.3756	Sterimol/L: 20.363

Surface and Volume Properties
Accessible surface: 691.956	Positive charged surface: 501.865	Negative charged surface: 190.091	Volume: 381.125
Hydrophobic surface: 559.43	Hydrophilic surface: 132.526

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.