MMsINC Database Search


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MMsINC code: MMs00854348

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2cc(cc(c2)C)C)ccc1

InChI:

InChI=1/C21H17N3O2/c1-13-9-14(2)11-16(10-13)20(25)23-17-6-3-5-15(12-17)21-24-19-18(26-21)7-4-8-22-19/h3-12H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6547 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -8.06986	SlogP: 4.75894	Reactive groups: 0

Topological Properties
Globularity: 0.0244935	Sterimol/B1: 2.56446	Sterimol/B2: 4.5905	Sterimol/B3: 5.11369
Sterimol/B4: 6.54293	Sterimol/L: 18.4974

Surface and Volume Properties
Accessible surface: 614.875	Positive charged surface: 366.635	Negative charged surface: 248.24	Volume: 330.625
Hydrophobic surface: 519.204	Hydrophilic surface: 95.671

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.