MMsINC Database Search


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MMsINC code: MMs00818915

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O(C)c1c2nc(N3CCN(CC3)c3cc(ccc3C)C)cc(c2ccc1)C

InChI:

InChI=1/C23H27N3O/c1-16-8-9-17(2)20(14-16)25-10-12-26(13-11-25)22-15-18(3)19-6-5-7-21(27-4)23(19)24-22/h5-9,14-15H,10-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=210.277 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -5.24137	SlogP: 4.49526	Reactive groups: 0

Topological Properties
Globularity: 0.0744022	Sterimol/B1: 2.34839	Sterimol/B2: 4.58537	Sterimol/B3: 6.67408
Sterimol/B4: 7.13261	Sterimol/L: 18.0704

Surface and Volume Properties
Accessible surface: 659.533	Positive charged surface: 467.382	Negative charged surface: 186.045	Volume: 374
Hydrophobic surface: 617.01	Hydrophilic surface: 42.523

Pharmacophoric Properties
Hydrogen bond donors: 0	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.