MMsINC Database Search


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MMsINC code: MMs01958650

Type: Neutral
Formula: C₂₄H₁₅N₃O₃

SMILES:

o1cccc1CNC(=O)c1nc2-c3c(cccc3)C(=O)n3c2c(c1)c1c3cccc1

InChI:

InChI=1/C24H15N3O3/c28-23(25-13-14-6-5-11-30-14)19-12-18-15-7-3-4-10-20(15)27-22(18)21(26-19)16-8-1-2-9-17(16)24(27)29/h1-12H,13H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5369 kcal/mol

Physical Properties
Molecular Weight: 393.402 g/mol	logS: -6.88074	SlogP: 4.6478	Reactive groups: 0

Topological Properties
Globularity: 0.0163792	Sterimol/B1: 2.97255	Sterimol/B2: 3.16167	Sterimol/B3: 3.50753
Sterimol/B4: 9.61796	Sterimol/L: 17.8153

Surface and Volume Properties
Accessible surface: 644.068	Positive charged surface: 311.016	Negative charged surface: 316.111	Volume: 358.125
Hydrophobic surface: 528.891	Hydrophilic surface: 115.177

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: 0

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Ions/Tautomers related molecules: no related molecules available.