MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02202388

Type: Neutral
Formula: C₁₃H₂₃N₃O₄

SMILES:

OC(=O)CNC(=O)C(NC(=O)C1NCCC1)CC(C)C

InChI:

InChI=1/C13H23N3O4/c1-8(2)6-10(12(19)15-7-11(17)18)16-13(20)9-4-3-5-14-9/h8-10,14H,3-7H2,1-2H3,(H,15,19)(H,16,20)(H,17,18)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8573 kcal/mol

Physical Properties
Molecular Weight: 285.344 g/mol	logS: -1.81026	SlogP: -0.5299	Reactive groups: 0

Topological Properties
Globularity: 0.0864068	Sterimol/B1: 2.09691	Sterimol/B2: 3.06866	Sterimol/B3: 4.85413
Sterimol/B4: 6.4645	Sterimol/L: 16.4023

Surface and Volume Properties
Accessible surface: 540.563	Positive charged surface: 392.078	Negative charged surface: 148.486	Volume: 273.625
Hydrophobic surface: 301.994	Hydrophilic surface: 238.569

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.