MMsINC Database Search


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MMsINC code: MMs00034208

Type: Neutral
Formula: C₁₃H₂₁N₃O₃

SMILES:

O=C1NCC(=O)N2C1CN(CC2)C(=O)CC(C)(C)C

InChI:

InChI=1/C13H21N3O3/c1-13(2,3)6-10(17)15-4-5-16-9(8-15)12(19)14-7-11(16)18/h9H,4-8H2,1-3H3,(H,14,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.263 kcal/mol

Physical Properties
Molecular Weight: 267.329 g/mol	logS: -1.94874	SlogP: -0.4082	Reactive groups: 0

Topological Properties
Globularity: 0.102557	Sterimol/B1: 2.74669	Sterimol/B2: 3.53643	Sterimol/B3: 4.76643
Sterimol/B4: 5.05648	Sterimol/L: 14.2027

Surface and Volume Properties
Accessible surface: 480.267	Positive charged surface: 353.833	Negative charged surface: 126.435	Volume: 252.375
Hydrophobic surface: 287.466	Hydrophilic surface: 192.801

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.