MMsINC Database Search


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MMsINC code: MMs02109005

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O(C)c1cc(ccc1OC)CCNc1ncnc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C20H23N3O4/c1-24-16-6-5-13(9-17(16)25-2)7-8-21-20-14-10-18(26-3)19(27-4)11-15(14)22-12-23-20/h5-6,9-12H,7-8H2,1-4H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.335 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -4.27303	SlogP: 3.31877	Reactive groups: 0

Topological Properties
Globularity: 0.0799352	Sterimol/B1: 2.38433	Sterimol/B2: 4.80192	Sterimol/B3: 6.56229
Sterimol/B4: 7.11562	Sterimol/L: 20.6569

Surface and Volume Properties
Accessible surface: 679.36	Positive charged surface: 549.48	Negative charged surface: 123.93	Volume: 357
Hydrophobic surface: 560.312	Hydrophilic surface: 119.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.