MMsINC Database Search


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MMsINC code: MMs01951462

Type: Neutral
Formula: C₂₆H₂₉N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)CCc1ccccc1)-c1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C26H29N3O2/c1-26(2,3)20-13-11-19(12-14-20)23-22-21(27(4)25(31)28(5)24(22)30)17-29(23)16-15-18-9-7-6-8-10-18/h6-14,17H,15-16H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3616 kcal/mol

Physical Properties
Molecular Weight: 415.537 g/mol	logS: -6.30728	SlogP: 5.60347	Reactive groups: 0

Topological Properties
Globularity: 0.0679205	Sterimol/B1: 2.38874	Sterimol/B2: 3.97771	Sterimol/B3: 4.85179
Sterimol/B4: 10.7045	Sterimol/L: 15.1808

Surface and Volume Properties
Accessible surface: 698.579	Positive charged surface: 470.392	Negative charged surface: 228.187	Volume: 422.5
Hydrophobic surface: 573.494	Hydrophilic surface: 125.085

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.