MMsINC Database Search


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MMsINC code: MMs01836271

Type: Neutral
Formula: C₂₂H₂₄N₄O₃

SMILES:

O(C)c1cc2CCN3C(=CC(=NC3=O)Nc3ccc(N(C)C)cc3)c2cc1OC

InChI:

InChI=1/C22H24N4O3/c1-25(2)16-7-5-15(6-8-16)23-21-13-18-17-12-20(29-4)19(28-3)11-14(17)9-10-26(18)22(27)24-21/h5-8,11-13H,9-10H2,1-4H3,(H,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.903 kcal/mol

Physical Properties
Molecular Weight: 392.459 g/mol	logS: -4.50443	SlogP: 3.61297	Reactive groups: 0

Topological Properties
Globularity: 0.0171449	Sterimol/B1: 3.08939	Sterimol/B2: 3.5393	Sterimol/B3: 5.35788
Sterimol/B4: 5.8725	Sterimol/L: 20.9284

Surface and Volume Properties
Accessible surface: 673.581	Positive charged surface: 525.286	Negative charged surface: 148.295	Volume: 375.5
Hydrophobic surface: 581.495	Hydrophilic surface: 92.086

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.