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MMsINC code: MMs01990533

Type: Ionized
Formula: C₁₅H₁₉N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1ccc(cc1)C)CCC(=O)[O-]

InChI:

InChI=1/C15H20N2O3/c1-12-2-4-13(5-3-12)16-8-10-17(11-9-16)14(18)6-7-15(19)20/h2-5H,6-11H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7569 kcal/mol

Physical Properties
Molecular Weight: 275.328 g/mol	logS: -2.02176	SlogP: 0.17372	Reactive groups: 0

Topological Properties
Globularity: 0.0318868	Sterimol/B1: 3.17889	Sterimol/B2: 3.34638	Sterimol/B3: 3.45607
Sterimol/B4: 4.56309	Sterimol/L: 18.2016

Surface and Volume Properties
Accessible surface: 526.931	Positive charged surface: 345.694	Negative charged surface: 181.237	Volume: 273.875
Hydrophobic surface: 384.247	Hydrophilic surface: 142.684

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

Parent related molecule:

MMs01990532
IFLAB-ZINC02457420