MMsINC Database Search


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MMsINC code: MMs03109866

Type: Neutral
Formula: C₂₂H₂₄N₄O₃

SMILES:

O(C)c1cc(OC)ccc1CNc1nc(ncc1)-c1ccc(cc1)C(=O)N(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.799 kcal/mol

Physical Properties
Molecular Weight: 392.459 g/mol	logS: -4.98992	SlogP: 3.7411	Reactive groups: 0

Topological Properties
Globularity: 0.060946	Sterimol/B1: 2.55571	Sterimol/B2: 3.75098	Sterimol/B3: 5.67655
Sterimol/B4: 7.95271	Sterimol/L: 21.6502

Surface and Volume Properties
Accessible surface: 707.799	Positive charged surface: 544.136	Negative charged surface: 158.156	Volume: 382.375
Hydrophobic surface: 606.748	Hydrophilic surface: 101.051

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.