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MMsINC code: MMs01990413

Type: Ionized
Formula: C₂₁H₂₃N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1ccc(cc1)-c1ccccc1)CCCC(=O)[O-]

InChI:

InChI=1/C21H24N2O3/c24-20(7-4-8-21(25)26)23-15-13-22(14-16-23)19-11-9-18(10-12-19)17-5-2-1-3-6-17/h1-3,5-6,9-12H,4,7-8,13-16H2,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4915 kcal/mol

Physical Properties
Molecular Weight: 351.426 g/mol	logS: -4.17599	SlogP: 1.9224	Reactive groups: 0

Topological Properties
Globularity: 0.036081	Sterimol/B1: 3.0216	Sterimol/B2: 3.54183	Sterimol/B3: 3.75985
Sterimol/B4: 4.46778	Sterimol/L: 22.1448

Surface and Volume Properties
Accessible surface: 645.944	Positive charged surface: 401.495	Negative charged surface: 239.411	Volume: 353.25
Hydrophobic surface: 502.214	Hydrophilic surface: 143.73

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

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Parent related molecule:

MMs01990412
IFLAB-ZINC02457292