MMsINC Database Search


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MMsINC code: MMs00239695

Type: Neutral
Formula: C₂₁H₂₁N₃O

SMILES:

O=C(NCc1ccccc1)c1cccnc1Nc1cc(ccc1C)C

InChI:

InChI=1/C21H21N3O/c1-15-10-11-16(2)19(13-15)24-20-18(9-6-12-22-20)21(25)23-14-17-7-4-3-5-8-17/h3-13H,14H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1716 kcal/mol

Physical Properties
Molecular Weight: 331.419 g/mol	logS: -4.60674	SlogP: 4.63844	Reactive groups: 0

Topological Properties
Globularity: 0.0503601	Sterimol/B1: 2.82224	Sterimol/B2: 4.15896	Sterimol/B3: 4.33939
Sterimol/B4: 6.7782	Sterimol/L: 18.5315

Surface and Volume Properties
Accessible surface: 615.889	Positive charged surface: 383.638	Negative charged surface: 232.251	Volume: 337.375
Hydrophobic surface: 569.895	Hydrophilic surface: 45.994

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.