MMsINC Database Search


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MMsINC code: MMs01944476

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

o1nc(nc1CN(C(=O)c1ccccc1C)C1CCCCC1)-c1ccccc1

InChI:

InChI=1/C23H25N3O2/c1-17-10-8-9-15-20(17)23(27)26(19-13-6-3-7-14-19)16-21-24-22(25-28-21)18-11-4-2-5-12-18/h2,4-5,8-12,15,19H,3,6-7,13-14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.25 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -6.93683	SlogP: 5.28652	Reactive groups: 0

Topological Properties
Globularity: 0.159603	Sterimol/B1: 2.09498	Sterimol/B2: 4.82567	Sterimol/B3: 6.36146
Sterimol/B4: 9.07423	Sterimol/L: 14.5767

Surface and Volume Properties
Accessible surface: 636.097	Positive charged surface: 403.821	Negative charged surface: 232.276	Volume: 373.625
Hydrophobic surface: 581.991	Hydrophilic surface: 54.106

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.