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AURORAFEINCHEMIE-ZINC02377560

MMsINC code: MMs00452775

Type: Ionized
Formula: C₂₁H₁₈N₃O₃-

SMILES:

o1c2c(nc(nc2NC(Cc2ccccc2)C(=O)[O-])CC)c2c1cccc2

InChI:

InChI=1/C21H19N3O3/c1-2-17-23-18-14-10-6-7-11-16(14)27-19(18)20(24-17)22-15(21(25)26)12-13-8-4-3-5-9-13/h3-11,15H,2,12H2,1H3,(H,25,26)(H,22,23,24)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0106 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 360.393 g/mol	logS: -5.93599	SlogP: 2.71144	Reactive groups: 0

Topological Properties
Globularity: 0.112571	Sterimol/B1: 2.29134	Sterimol/B2: 3.47079	Sterimol/B3: 4.8307
Sterimol/B4: 10.0534	Sterimol/L: 15.199

Surface and Volume Properties
Accessible surface: 591.45	Positive charged surface: 347.69	Negative charged surface: 238.041	Volume: 342.375
Hydrophobic surface: 451.36	Hydrophilic surface: 140.09

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:

MMs00452774
AURORAFEINCHEMIE-ZINC02377560