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PUBCHEM-ZINC04561471

MMsINC code: MMs03134321

Type: Ionized
Formula: C₂₀H₂₁N₂O₃-

SMILES:

O=C(N1c2c(cccc2)C(Nc2ccccc2)CC1C)CCC(=O)[O-]

InChI:

InChI=1/C20H22N2O3/c1-14-13-17(21-15-7-3-2-4-8-15)16-9-5-6-10-18(16)22(14)19(23)11-12-20(24)25/h2-10,14,17,21H,11-13H2,1H3,(H,24,25)/p-1/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5508 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 337.399 g/mol	logS: -3.74329	SlogP: 2.5906	Reactive groups: 0

Topological Properties
Globularity: 0.141454	Sterimol/B1: 2.3508	Sterimol/B2: 3.02616	Sterimol/B3: 6.03808
Sterimol/B4: 8.63774	Sterimol/L: 16.6611

Surface and Volume Properties
Accessible surface: 589.245	Positive charged surface: 330.874	Negative charged surface: 258.371	Volume: 332.625
Hydrophobic surface: 443.89	Hydrophilic surface: 145.355

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

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:

MMs03134320
PUBCHEM-ZINC04561471