MMsINC Database Search


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MMsINC code: MMs02648057

Type: Neutral
Formula: C₂₀H₁₅N₃O₃

SMILES:

O(c1ccc(N)cc1)c1cc2c(cc1)C(=O)N(Cc1cccnc1)C2=O

InChI:

InChI=1/C20H15N3O3/c21-14-3-5-15(6-4-14)26-16-7-8-17-18(10-16)20(25)23(19(17)24)12-13-2-1-9-22-11-13/h1-11H,12,21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4798 kcal/mol

Physical Properties
Molecular Weight: 345.358 g/mol	logS: -3.94808	SlogP: 3.5187	Reactive groups: 0

Topological Properties
Globularity: 0.0519136	Sterimol/B1: 2.53089	Sterimol/B2: 3.77819	Sterimol/B3: 3.79105
Sterimol/B4: 5.80222	Sterimol/L: 18.7971

Surface and Volume Properties
Accessible surface: 584.356	Positive charged surface: 369.022	Negative charged surface: 215.334	Volume: 318.625
Hydrophobic surface: 430.83	Hydrophilic surface: 153.526

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.