MMsINC Database Search


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MMsINC code: MMs01136860

Type: Neutral
Formula: C₂₂H₃₃N₃O₃

SMILES:

O=C(N(CCCC)CC(=O)NCC(=O)Nc1ccc(cc1)C)C1CCCCC1

InChI:

InChI=1/C22H33N3O3/c1-3-4-14-25(22(28)18-8-6-5-7-9-18)16-21(27)23-15-20(26)24-19-12-10-17(2)11-13-19/h10-13,18H,3-9,14-16H2,1-2H3,(H,23,27)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.327 kcal/mol

Physical Properties
Molecular Weight: 387.524 g/mol	logS: -5.19876	SlogP: 3.25872	Reactive groups: 0

Topological Properties
Globularity: 0.049746	Sterimol/B1: 2.33036	Sterimol/B2: 3.0047	Sterimol/B3: 4.19675
Sterimol/B4: 11.2258	Sterimol/L: 19.8564

Surface and Volume Properties
Accessible surface: 725.588	Positive charged surface: 519.712	Negative charged surface: 205.876	Volume: 399.375
Hydrophobic surface: 596.201	Hydrophilic surface: 129.387

Pharmacophoric Properties
Hydrogen bond donors: 2	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.