MMsINC Database Search


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MMsINC code: MMs02277453

Type: Neutral
Formula: C₂₆H₃₅N₃O₂

SMILES:

O=Cc1[nH]c(Cc2[nH]c(Cc3[nH]c(C=O)c(C)c3CC)c(CC)c2CC)c(CC)c1C

InChI:

InChI=1/C26H35N3O2/c1-7-17-15(5)25(13-30)28-21(17)11-23-19(9-3)20(10-4)24(27-23)12-22-18(8-2)16(6)26(14-31)29-22/h13-14,27-29H,7-12H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2164 kcal/mol

Physical Properties
Molecular Weight: 421.585 g/mol	logS: -4.27384	SlogP: 5.34376	Reactive groups: 1

Topological Properties
Globularity: 0.101952	Sterimol/B1: 3.31808	Sterimol/B2: 3.41258	Sterimol/B3: 4.67642
Sterimol/B4: 8.72255	Sterimol/L: 17.3404

Surface and Volume Properties
Accessible surface: 690.063	Positive charged surface: 474.026	Negative charged surface: 216.037	Volume: 444.875
Hydrophobic surface: 439.889	Hydrophilic surface: 250.174

Pharmacophoric Properties
Hydrogen bond donors: 3	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.