MMsINC Database Search


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MMsINC code: MMs00567455

Type: Neutral
Formula: C₂₁H₂₀N₄O₃

SMILES:

O(C)c1cc(Nc2n3c(nc2-c2ccc(OC)cc2)C=NC=C3)ccc1OC

InChI:

InChI=1/C21H20N4O3/c1-26-16-7-4-14(5-8-16)20-21(25-11-10-22-13-19(25)24-20)23-15-6-9-17(27-2)18(12-15)28-3/h4-13,23H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.822 kcal/mol

Physical Properties
Molecular Weight: 376.416 g/mol	logS: -4.48187	SlogP: 4.1802	Reactive groups: 0

Topological Properties
Globularity: 0.185238	Sterimol/B1: 2.71602	Sterimol/B2: 4.05205	Sterimol/B3: 5.31056
Sterimol/B4: 10.5054	Sterimol/L: 14.595

Surface and Volume Properties
Accessible surface: 645.452	Positive charged surface: 493.267	Negative charged surface: 152.185	Volume: 359.625
Hydrophobic surface: 545.712	Hydrophilic surface: 99.74

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.