MMsINC Database Search


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MMsINC code: MMs00484635

Type: Neutral
Formula: C₁₃H₂₃N₃O₄

SMILES:

OC(=O)C1N(CCC1)C(=O)CNC(=O)C(N)CC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7673 kcal/mol

Physical Properties
Molecular Weight: 285.344 g/mol	logS: -1.62869	SlogP: -0.4484	Reactive groups: 0

Topological Properties
Globularity: 0.0681791	Sterimol/B1: 2.16764	Sterimol/B2: 4.40229	Sterimol/B3: 4.52253
Sterimol/B4: 5.38366	Sterimol/L: 15.5909

Surface and Volume Properties
Accessible surface: 543.828	Positive charged surface: 382.922	Negative charged surface: 160.906	Volume: 275.75
Hydrophobic surface: 301.641	Hydrophilic surface: 242.187

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules: no related molecules available.