MMsINC Database Search


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MMsINC code: MMs03182942

Type: Neutral
Formula: C₂₄H₃₆N₄O₂

SMILES:

O=C(N(Cc1n(ccc1)C)CC(C)C)CN(CC(C)C)C(=O)NCc1ccccc1

InChI:

InChI=1/C24H36N4O2/c1-19(2)15-27(17-22-12-9-13-26(22)5)23(29)18-28(16-20(3)4)24(30)25-14-21-10-7-6-8-11-21/h6-13,19-20H,14-18H2,1-5H3,(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8064 kcal/mol

Physical Properties
Molecular Weight: 412.578 g/mol	logS: -3.05237	SlogP: 4.7695	Reactive groups: 0

Topological Properties
Globularity: 0.165334	Sterimol/B1: 2.56034	Sterimol/B2: 4.25698	Sterimol/B3: 6.14579
Sterimol/B4: 9.49597	Sterimol/L: 18.8144

Surface and Volume Properties
Accessible surface: 744.36	Positive charged surface: 489.405	Negative charged surface: 254.955	Volume: 436.75
Hydrophobic surface: 593.78	Hydrophilic surface: 150.58

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.