MMsINC Database Search


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MMsINC code: MMs03854220

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.774 kcal/mol

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

Topological Properties
Globularity: 0.0807173	Sterimol/B1: 3.24995	Sterimol/B2: 3.72903	Sterimol/B3: 3.83578
Sterimol/B4: 7.57632	Sterimol/L: 17.3383

Surface and Volume Properties
Accessible surface: 618.436	Positive charged surface: 446.382	Negative charged surface: 172.054	Volume: 346
Hydrophobic surface: 420.798	Hydrophilic surface: 197.638

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.