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MMsINC code: MMs01990646

Type: Ionized
Formula: C₂₁H₂₃N₂O₃-

SMILES:

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

InChI:

InChI=1/C21H24N2O3/c1-15(2)16-7-9-19(10-8-16)22-11-13-23(14-12-22)20(24)17-3-5-18(6-4-17)21(25)26/h3-10,15H,11-14H2,1-2H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.452 kcal/mol

Physical Properties
Molecular Weight: 351.426 g/mol	logS: -5.02982	SlogP: 2.1359	Reactive groups: 0

Topological Properties
Globularity: 0.0482972	Sterimol/B1: 2.46136	Sterimol/B2: 4.52719	Sterimol/B3: 4.61887
Sterimol/B4: 4.75409	Sterimol/L: 19.6101

Surface and Volume Properties
Accessible surface: 629.751	Positive charged surface: 391.51	Negative charged surface: 238.241	Volume: 352.375
Hydrophobic surface: 460.903	Hydrophilic surface: 168.848

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:

MMs01990645
IFLAB-ZINC02457533