MMsINC Database Search


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MMsINC code: MMs00729551

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O(C)c1ccc(NC(=O)c2cccnc2NCc2ccccc2)cc1

InChI:

InChI=1/C20H19N3O2/c1-25-17-11-9-16(10-12-17)23-20(24)18-8-5-13-21-19(18)22-14-15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6022 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.02273	SlogP: 4.221	Reactive groups: 0

Topological Properties
Globularity: 0.0695143	Sterimol/B1: 2.95896	Sterimol/B2: 4.13757	Sterimol/B3: 4.42163
Sterimol/B4: 9.80509	Sterimol/L: 14.046

Surface and Volume Properties
Accessible surface: 611.243	Positive charged surface: 411.974	Negative charged surface: 199.269	Volume: 328.375
Hydrophobic surface: 550.978	Hydrophilic surface: 60.265

Pharmacophoric Properties
Hydrogen bond donors: 2	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.