MMsINC Database Search


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MMsINC code: MMs02737420

Type: Neutral
Formula: C₂₄H₃₄N₄O₂

SMILES:

O=C(N(CC(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccc(cc1)C)C)C1CCCCC1

InChI:

InChI=1/C24H34N4O2/c1-17-11-13-19(14-12-17)28-21(15-20(26-28)24(2,3)4)25-22(29)16-27(5)23(30)18-9-7-6-8-10-18/h11-15,18H,6-10,16H2,1-5H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.657 kcal/mol

Physical Properties
Molecular Weight: 410.562 g/mol	logS: -5.36586	SlogP: 4.45542	Reactive groups: 0

Topological Properties
Globularity: 0.0617235	Sterimol/B1: 2.30595	Sterimol/B2: 3.4876	Sterimol/B3: 4.57151
Sterimol/B4: 11.8042	Sterimol/L: 18.5651

Surface and Volume Properties
Accessible surface: 745.317	Positive charged surface: 509.28	Negative charged surface: 236.037	Volume: 421.875
Hydrophobic surface: 634.15	Hydrophilic surface: 111.167

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.