MMsINC Database Search


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MMsINC code: MMs00451001

Type: Neutral
Formula: C₁₃H₂₃N₃O₄

SMILES:

OC(=O)C(NC(=O)C1CCN(CC1)C(=O)CN)C(C)C

InChI:

InChI=1/C13H23N3O4/c1-8(2)11(13(19)20)15-12(18)9-3-5-16(6-4-9)10(17)7-14/h8-9,11H,3-7,14H2,1-2H3,(H,15,18)(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2569 kcal/mol

Physical Properties
Molecular Weight: 285.344 g/mol	logS: -0.5565	SlogP: -0.5909	Reactive groups: 0

Topological Properties
Globularity: 0.10388	Sterimol/B1: 2.76377	Sterimol/B2: 3.17446	Sterimol/B3: 4.36217
Sterimol/B4: 5.41317	Sterimol/L: 15.4813

Surface and Volume Properties
Accessible surface: 515.46	Positive charged surface: 384.231	Negative charged surface: 131.229	Volume: 272.375
Hydrophobic surface: 272.31	Hydrophilic surface: 243.15

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.