MMsINC Database Search


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MMsINC code: MMs02234819

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)CCCN)C

InChI:

InChI=1/C13H18N2O3/c1-18-13(17)11(8-5-9-14)15-12(16)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9,14H2,1H3,(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.688 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.03408	SlogP: 0.6969	Reactive groups: 0

Topological Properties
Globularity: 0.0961864	Sterimol/B1: 2.16012	Sterimol/B2: 3.21685	Sterimol/B3: 3.87248
Sterimol/B4: 9.97821	Sterimol/L: 13.1206

Surface and Volume Properties
Accessible surface: 510.978	Positive charged surface: 358.512	Negative charged surface: 152.465	Volume: 247.75
Hydrophobic surface: 380.847	Hydrophilic surface: 130.131

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02234820
NCID-ZINC01576210