MMsINC Database Search


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MMsINC code: MMs02584106

Type: Neutral
Formula: C₂₀H₁₅N₃O₃

SMILES:

O1c2c(cccc2)C(=O)c2cc(C(=O)NCc3ccccc3)c(nc12)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7079 kcal/mol

Physical Properties
Molecular Weight: 345.358 g/mol	logS: -5.00593	SlogP: 3.1969	Reactive groups: 0

Topological Properties
Globularity: 0.0366369	Sterimol/B1: 2.44376	Sterimol/B2: 3.61321	Sterimol/B3: 3.65821
Sterimol/B4: 8.60334	Sterimol/L: 17.1368

Surface and Volume Properties
Accessible surface: 596.645	Positive charged surface: 342.108	Negative charged surface: 254.537	Volume: 317.125
Hydrophobic surface: 428.641	Hydrophilic surface: 168.004

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.