MMsINC Database Search


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MMsINC code: MMs00312193

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

o1cccc1\C=C\C(=O)Nc1ccc(cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C20H17N3O3/c24-19(10-9-18-4-2-12-26-18)23-17-7-5-16(6-8-17)20(25)22-14-15-3-1-11-21-13-15/h1-13H,14H2,(H,22,25)(H,23,24)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9619 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -4.26815	SlogP: 3.5229	Reactive groups: 0

Topological Properties
Globularity: 0.0219401	Sterimol/B1: 2.43671	Sterimol/B2: 3.21364	Sterimol/B3: 4.89107
Sterimol/B4: 7.60837	Sterimol/L: 20.1434

Surface and Volume Properties
Accessible surface: 642.792	Positive charged surface: 371.699	Negative charged surface: 271.093	Volume: 331.875
Hydrophobic surface: 526.596	Hydrophilic surface: 116.196

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.