MMsINC Database Search


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MMsINC code: MMs03383815

Type: Neutral
Formula: C₁₈H₃₁N₃O₅

SMILES:

O(C(=O)CCCCNC(=O)C1N(CCC1)C(=O)CNC(=O)CCCC)C

InChI:

InChI=1/C18H31N3O5/c1-3-4-9-15(22)20-13-16(23)21-12-7-8-14(21)18(25)19-11-6-5-10-17(24)26-2/h14H,3-13H2,1-2H3,(H,19,25)(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0842 kcal/mol

Physical Properties
Molecular Weight: 369.462 g/mol	logS: -2.48784	SlogP: 0.7433	Reactive groups: 1

Topological Properties
Globularity: 0.0177693	Sterimol/B1: 2.8512	Sterimol/B2: 2.96516	Sterimol/B3: 3.46288
Sterimol/B4: 9.48613	Sterimol/L: 23.9584

Surface and Volume Properties
Accessible surface: 727.087	Positive charged surface: 571.573	Negative charged surface: 155.514	Volume: 371.375
Hydrophobic surface: 553.96	Hydrophilic surface: 173.127

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.