MMsINC Database Search


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MMsINC code: MMs02861309

Type: Neutral
Formula: C₁₃H₂₃N₃O₄

SMILES:

OC(=O)C(NC(=O)C1(NC(=O)CN)CCCC1)C(C)C

InChI:

InChI=1/C13H23N3O4/c1-8(2)10(11(18)19)15-12(20)13(5-3-4-6-13)16-9(17)7-14/h8,10H,3-7,14H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4784 kcal/mol

Physical Properties
Molecular Weight: 285.344 g/mol	logS: -1.30955	SlogP: -0.4005	Reactive groups: 0

Topological Properties
Globularity: 0.256489	Sterimol/B1: 2.16126	Sterimol/B2: 3.93503	Sterimol/B3: 6.28157
Sterimol/B4: 6.56165	Sterimol/L: 12.1432

Surface and Volume Properties
Accessible surface: 498.035	Positive charged surface: 363.79	Negative charged surface: 134.245	Volume: 271.875
Hydrophobic surface: 288.237	Hydrophilic surface: 209.798

Pharmacophoric Properties
Hydrogen bond donors: 5	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.