MMsINC Database Search


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MMsINC code: MMs01168447

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O(C)c1ccc(-n2nc(cc2C(=O)N2CCCC2)-c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C23H25N3O2/c1-16-6-7-18(14-17(16)2)21-15-22(23(27)25-12-4-5-13-25)26(24-21)19-8-10-20(28-3)11-9-19/h6-11,14-15H,4-5,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.851 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -5.67763	SlogP: 4.40074	Reactive groups: 0

Topological Properties
Globularity: 0.0347133	Sterimol/B1: 2.69911	Sterimol/B2: 3.6915	Sterimol/B3: 5.37969
Sterimol/B4: 7.90072	Sterimol/L: 17.5844

Surface and Volume Properties
Accessible surface: 673.472	Positive charged surface: 457.994	Negative charged surface: 215.477	Volume: 376
Hydrophobic surface: 623.751	Hydrophilic surface: 49.721

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.