MMsINC Database Search


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MMsINC code: MMs01162256

Type: Neutral
Formula: C₂₆H₃₃N₃O

SMILES:

O=C(Nc1ccc(cc1)C(C)C)N(Cc1n(ccc1)Cc1cc(ccc1)C)C(C)C

InChI:

InChI=1/C26H33N3O/c1-19(2)23-11-13-24(14-12-23)27-26(30)29(20(3)4)18-25-10-7-15-28(25)17-22-9-6-8-21(5)16-22/h6-16,19-20H,17-18H2,1-5H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.455 kcal/mol

Physical Properties
Molecular Weight: 403.57 g/mol	logS: -5.98085	SlogP: 6.94352	Reactive groups: 0

Topological Properties
Globularity: 0.0517453	Sterimol/B1: 3.84015	Sterimol/B2: 3.97088	Sterimol/B3: 4.3568
Sterimol/B4: 6.99471	Sterimol/L: 20.4739

Surface and Volume Properties
Accessible surface: 718.042	Positive charged surface: 446.324	Negative charged surface: 271.718	Volume: 431.875
Hydrophobic surface: 602.267	Hydrophilic surface: 115.775

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.