MMsINC Database Search


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MMsINC code: MMs02086729

Type: Neutral
Formula: C₁₄H₂₁N₃O₃

SMILES:

OC(=O)C(NCCCN)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C14H21N3O3/c1-10-3-5-11(6-4-10)17-13(18)9-12(14(19)20)16-8-2-7-15/h3-6,12,16H,2,7-9,15H2,1H3,(H,17,18)(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.805 kcal/mol

Physical Properties
Molecular Weight: 279.34 g/mol	logS: -1.59872	SlogP: 0.71522	Reactive groups: 0

Topological Properties
Globularity: 0.0635685	Sterimol/B1: 3.04906	Sterimol/B2: 3.77262	Sterimol/B3: 4.01159
Sterimol/B4: 7.75244	Sterimol/L: 15.0959

Surface and Volume Properties
Accessible surface: 565.134	Positive charged surface: 396.286	Negative charged surface: 168.848	Volume: 276.375
Hydrophobic surface: 370.184	Hydrophilic surface: 194.95

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

MMs02086730
IFLAB-ZINC05257664