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PUBCHEM-ZINC03748246

MMsINC code: MMs03068756

Type: Ionized
Formula: C₂₁H₂₁N₂O₃-

SMILES:

O(Cc1ccccc1)c1ccc(cc1-c1n[nH]c(c1)C(=O)[O-])C(CC)C

InChI:

InChI=1/C21H22N2O3/c1-3-14(2)16-9-10-20(26-13-15-7-5-4-6-8-15)17(11-16)18-12-19(21(24)25)23-22-18/h4-12,14H,3,13H2,1-2H3,(H,22,23)(H,24,25)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7188 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 349.41 g/mol	logS: -6.43673	SlogP: 3.7991	Reactive groups: 0

Topological Properties
Globularity: 0.0515228	Sterimol/B1: 2.54323	Sterimol/B2: 4.62849	Sterimol/B3: 4.74463
Sterimol/B4: 8.12112	Sterimol/L: 17.402

Surface and Volume Properties
Accessible surface: 638.722	Positive charged surface: 364.631	Negative charged surface: 274.091	Volume: 346.625
Hydrophobic surface: 451.808	Hydrophilic surface: 186.914

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03068755
PUBCHEM-ZINC03748246