MMsINC Database Search


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MMsINC code: MMs02046729

Type: Neutral
Formula: C₁₄H₂₁N₃O₃

SMILES:

OC(=O)C(NCCN)CC(=O)Nc1ccccc1CC

InChI:

InChI=1/C14H21N3O3/c1-2-10-5-3-4-6-11(10)17-13(18)9-12(14(19)20)16-8-7-15/h3-6,12,16H,2,7-9,15H2,1H3,(H,17,18)(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1904 kcal/mol

Physical Properties
Molecular Weight: 279.34 g/mol	logS: -1.59872	SlogP: 0.57907	Reactive groups: 0

Topological Properties
Globularity: 0.090445	Sterimol/B1: 3.02086	Sterimol/B2: 3.59889	Sterimol/B3: 4.22384
Sterimol/B4: 6.66308	Sterimol/L: 14.1037

Surface and Volume Properties
Accessible surface: 542.875	Positive charged surface: 379.901	Negative charged surface: 162.974	Volume: 277.125
Hydrophobic surface: 338.782	Hydrophilic surface: 204.093

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: no related molecules available.