MMsINC Database Search


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MMsINC code: MMs01948933

Type: Neutral
Formula: C₂₆H₂₇N₃O₂

SMILES:

O=C1N(CC(=O)N(C1c1ccc(N(C)C)cc1)c1ccccc1)c1cccc(C)c1C

InChI:

InChI=1/C26H27N3O2/c1-18-9-8-12-23(19(18)2)28-17-24(30)29(22-10-6-5-7-11-22)25(26(28)31)20-13-15-21(16-14-20)27(3)4/h5-16,25H,17H2,1-4H3/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=216.033 kcal/mol

Physical Properties
Molecular Weight: 413.521 g/mol	logS: -5.84996	SlogP: 4.58604	Reactive groups: 0

Topological Properties
Globularity: 0.117803	Sterimol/B1: 3.59912	Sterimol/B2: 4.29864	Sterimol/B3: 4.47968
Sterimol/B4: 9.72108	Sterimol/L: 15.0432

Surface and Volume Properties
Accessible surface: 682.145	Positive charged surface: 449.466	Negative charged surface: 232.68	Volume: 414.5
Hydrophobic surface: 621.981	Hydrophilic surface: 60.164

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.