MMsINC Database Search


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MMsINC code: MMs02157370

Type: Neutral
Formula: C₂₅H₂₆N₂O₂

SMILES:

O=C(c1c(C)c(C)c(C)c(C)c1C)c1ccccc1C(=O)NCc1cccnc1

InChI:

InChI=1/C25H26N2O2/c1-15-16(2)18(4)23(19(5)17(15)3)24(28)21-10-6-7-11-22(21)25(29)27-14-20-9-8-12-26-13-20/h6-13H,14H2,1-5H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.814 kcal/mol

Physical Properties
Molecular Weight: 386.495 g/mol	logS: -6.48318	SlogP: 5.0511	Reactive groups: 0

Topological Properties
Globularity: 0.223102	Sterimol/B1: 2.35892	Sterimol/B2: 3.38146	Sterimol/B3: 6.30578
Sterimol/B4: 9.55037	Sterimol/L: 15.9939

Surface and Volume Properties
Accessible surface: 652.246	Positive charged surface: 419.109	Negative charged surface: 233.137	Volume: 389.5
Hydrophobic surface: 596.079	Hydrophilic surface: 56.167

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.