MMsINC Database Search


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MMsINC code: MMs02907019

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O(C(=O)c1cc(Nc2ncnc(c2)-c2ccccc2)ccc1)CCC

InChI:

InChI=1/C20H19N3O2/c1-2-11-25-20(24)16-9-6-10-17(12-16)23-19-13-18(21-14-22-19)15-7-4-3-5-8-15/h3-10,12-14H,2,11H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6379 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -5.52521	SlogP: 4.454	Reactive groups: 0

Topological Properties
Globularity: 0.0156234	Sterimol/B1: 2.40854	Sterimol/B2: 2.56325	Sterimol/B3: 3.49611
Sterimol/B4: 8.01744	Sterimol/L: 20.6973

Surface and Volume Properties
Accessible surface: 628.842	Positive charged surface: 397.375	Negative charged surface: 225.812	Volume: 330.75
Hydrophobic surface: 497.893	Hydrophilic surface: 130.949

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.