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PUBCHEM-ZINC02685560

MMsINC code: MMs02909921

Type: Ionized
Formula: C₂₁H₁₉N₂O₃-

SMILES:

O=C(NC(CCC)C(=O)[O-])c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C21H20N2O3/c1-2-8-18(21(25)26)23-20(24)16-13-19(14-9-4-3-5-10-14)22-17-12-7-6-11-15(16)17/h3-7,9-13,18H,2,8H2,1H3,(H,23,24)(H,25,26)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.526 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 347.394 g/mol	logS: -5.81522	SlogP: 2.5502	Reactive groups: 0

Topological Properties
Globularity: 0.14162	Sterimol/B1: 2.51487	Sterimol/B2: 4.88046	Sterimol/B3: 7.07919
Sterimol/B4: 8.71384	Sterimol/L: 14.3326

Surface and Volume Properties
Accessible surface: 613.061	Positive charged surface: 332.351	Negative charged surface: 271.234	Volume: 339
Hydrophobic surface: 468.022	Hydrophilic surface: 145.039

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02909920
PUBCHEM-ZINC02685560