MMsINC Database Search


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MMsINC code: MMs02273025

Type: Neutral
Formula: C₁₂H₁₈N₂O₃

SMILES:

Oc1ccccc1CNCCCC(N)C(O)=O

InChI:

InChI=1/C12H18N2O3/c13-10(12(16)17)5-3-7-14-8-9-4-1-2-6-11(9)15/h1-2,4,6,10,14-15H,3,5,7-8,13H2,(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3821 kcal/mol

Physical Properties
Molecular Weight: 238.287 g/mol	logS: -0.85417	SlogP: 0.9403	Reactive groups: 0

Topological Properties
Globularity: 0.0607954	Sterimol/B1: 2.42241	Sterimol/B2: 3.22737	Sterimol/B3: 3.53854
Sterimol/B4: 5.35802	Sterimol/L: 16.1384

Surface and Volume Properties
Accessible surface: 493.099	Positive charged surface: 333.008	Negative charged surface: 160.091	Volume: 235.5
Hydrophobic surface: 295.989	Hydrophilic surface: 197.11

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02273026
NCID-ZINC01626578