MMsINC Database Search


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MMsINC code: MMs01967908

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

o1nc(nc1CN(C(=O)c1cc(ccc1)C)C1CCCCC1)-c1ccccc1

InChI:

InChI=1/C23H25N3O2/c1-17-9-8-12-19(15-17)23(27)26(20-13-6-3-7-14-20)16-21-24-22(25-28-21)18-10-4-2-5-11-18/h2,4-5,8-12,15,20H,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)=301.457 kcal/mol

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

Topological Properties
Globularity: 0.214281	Sterimol/B1: 2.09909	Sterimol/B2: 3.49307	Sterimol/B3: 5.94731
Sterimol/B4: 9.85698	Sterimol/L: 14.7083

Surface and Volume Properties
Accessible surface: 628.66	Positive charged surface: 379.464	Negative charged surface: 249.197	Volume: 368.75
Hydrophobic surface: 551.769	Hydrophilic surface: 76.891

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.