MMsINC Database Search


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MMsINC code: MMs03854219

Type: Neutral
Formula: C₁₈H₃₁N₃O₄

SMILES:

OC(=O)C(N)CCC(=O)N(C(=O)NC1CCCCC1)C1CCCCC1

InChI:

InChI=1/C18H31N3O4/c19-15(17(23)24)11-12-16(22)21(14-9-5-2-6-10-14)18(25)20-13-7-3-1-4-8-13/h13-15H,1-12,19H2,(H,20,25)(H,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7511 kcal/mol

Physical Properties
Molecular Weight: 353.463 g/mol	logS: -2.59882	SlogP: 2.3821	Reactive groups: 0

Topological Properties
Globularity: 0.0832852	Sterimol/B1: 3.26355	Sterimol/B2: 3.33369	Sterimol/B3: 4.15219
Sterimol/B4: 7.60881	Sterimol/L: 17.3453

Surface and Volume Properties
Accessible surface: 620.451	Positive charged surface: 455.663	Negative charged surface: 164.788	Volume: 343.5
Hydrophobic surface: 425.276	Hydrophilic surface: 195.175

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.