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PUBCHEM-ZINC04676091

MMsINC code: MMs03152795

Type: Ionized
Formula: C₂₀H₂₁N₂O₃-

SMILES:

O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)CC(CC(=O)[O-])C

InChI:

InChI=1/C20H22N2O3/c1-3-22-17-7-5-4-6-15(17)16-12-14(8-9-18(16)22)21-19(23)10-13(2)11-20(24)25/h4-9,12-13H,3,10-11H2,1-2H3,(H,21,23)(H,24,25)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8401 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 337.399 g/mol	logS: -4.68189	SlogP: 3.1855	Reactive groups: 0

Topological Properties
Globularity: 0.0261499	Sterimol/B1: 2.19031	Sterimol/B2: 2.60929	Sterimol/B3: 4.28449
Sterimol/B4: 8.14948	Sterimol/L: 18.3912

Surface and Volume Properties
Accessible surface: 616.065	Positive charged surface: 345.764	Negative charged surface: 258.256	Volume: 334.875
Hydrophobic surface: 447.274	Hydrophilic surface: 168.791

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03152794
PUBCHEM-ZINC04676091