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AURORAFEINCHEMIE-ZINC02426455

MMsINC code: MMs00453395

Type: Ionized
Formula: C₂₂H₂₀N₃O₃-

SMILES:

o1c2c(nc(nc2NC(C(CC)C)C(=O)[O-])-c2ccccc2)c2c1cccc2

InChI:

InChI=1/C22H21N3O3/c1-3-13(2)17(22(26)27)23-21-19-18(15-11-7-8-12-16(15)28-19)24-20(25-21)14-9-5-4-6-10-14/h4-13,17H,3H2,1-2H3,(H,26,27)(H,23,24,25)/p-1/t13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0984 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 374.42 g/mol	logS: -7.84419	SlogP: 3.6195	Reactive groups: 0

Topological Properties
Globularity: 0.0801458	Sterimol/B1: 2.55249	Sterimol/B2: 6.23364	Sterimol/B3: 7.5349
Sterimol/B4: 7.84234	Sterimol/L: 14.3133

Surface and Volume Properties
Accessible surface: 635.928	Positive charged surface: 355.504	Negative charged surface: 270.104	Volume: 360.375
Hydrophobic surface: 493.042	Hydrophilic surface: 142.886

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

MMs00453394
AURORAFEINCHEMIE-ZINC02426455