MMsINC Database Search


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MMsINC code: MMs02008298

Type: Neutral
Formula: C₂₂H₂₀N₄O₃

SMILES:

O(C)c1ccc(cc1NC(=O)C(Oc1ccccc1)C)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C22H20N4O3/c1-15(29-17-7-4-3-5-8-17)21(27)24-18-13-16(9-10-20(18)28-2)19-14-26-12-6-11-23-22(26)25-19/h3-15H,1-2H3,(H,24,27)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.776 kcal/mol

Physical Properties
Molecular Weight: 388.427 g/mol	logS: -5.88268	SlogP: 4.1513	Reactive groups: 0

Topological Properties
Globularity: 0.0292167	Sterimol/B1: 2.03354	Sterimol/B2: 4.93859	Sterimol/B3: 6.9916
Sterimol/B4: 7.34998	Sterimol/L: 19.1109

Surface and Volume Properties
Accessible surface: 671.211	Positive charged surface: 425.919	Negative charged surface: 245.293	Volume: 368.375
Hydrophobic surface: 521.447	Hydrophilic surface: 149.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.