MMsINC Database Search


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MMsINC code: MMs00798377

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2ccc(cc2)CC)ccc1

InChI:

InChI=1/C21H17N3O2/c1-2-14-8-10-15(11-9-14)20(25)23-17-6-3-5-16(13-17)21-24-19-18(26-21)7-4-12-22-19/h3-13H,2H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3095 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -8.11116	SlogP: 4.70447	Reactive groups: 0

Topological Properties
Globularity: 0.0189747	Sterimol/B1: 2.38223	Sterimol/B2: 4.01535	Sterimol/B3: 4.2468
Sterimol/B4: 8.11518	Sterimol/L: 19.3875

Surface and Volume Properties
Accessible surface: 622.125	Positive charged surface: 374.919	Negative charged surface: 247.206	Volume: 330.75
Hydrophobic surface: 500.035	Hydrophilic surface: 122.09

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.