MMsINC Database Search


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MMsINC code: MMs01073115

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O(C)c1ccccc1NC(=O)c1ccccc1NC(=O)c1ncccc1

InChI:

InChI=1/C20H17N3O3/c1-26-18-12-5-4-10-16(18)23-19(24)14-8-2-3-9-15(14)22-20(25)17-11-6-7-13-21-17/h2-13H,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.551 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -4.27002	SlogP: 3.5948	Reactive groups: 0

Topological Properties
Globularity: 0.0304217	Sterimol/B1: 2.22879	Sterimol/B2: 4.25435	Sterimol/B3: 5.5883
Sterimol/B4: 6.51244	Sterimol/L: 16.9112

Surface and Volume Properties
Accessible surface: 609.704	Positive charged surface: 391.077	Negative charged surface: 218.628	Volume: 328.625
Hydrophobic surface: 533.27	Hydrophilic surface: 76.434

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.