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COMGENEX-ZINC06690661

MMsINC code: MMs01186144

Type: Ionized
Formula: C₁₈H₁₈N₃O₅-

SMILES:

o1cccc1C(=O)NC(C)c1nc2cc(ccc2n1CCOC)C(=O)[O-]

InChI:

InChI=1/C18H19N3O5/c1-11(19-17(22)15-4-3-8-26-15)16-20-13-10-12(18(23)24)5-6-14(13)21(16)7-9-25-2/h3-6,8,10-11H,7,9H2,1-2H3,(H,19,22)(H,23,24)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.404 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 356.358 g/mol	logS: -3.89571	SlogP: 1.4921	Reactive groups: 0

Topological Properties
Globularity: 0.146331	Sterimol/B1: 1.96946	Sterimol/B2: 6.47315	Sterimol/B3: 6.79804
Sterimol/B4: 7.60201	Sterimol/L: 15.9615

Surface and Volume Properties
Accessible surface: 627.12	Positive charged surface: 358.781	Negative charged surface: 268.339	Volume: 327.875
Hydrophobic surface: 447.456	Hydrophilic surface: 179.664

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01186143
COMGENEX-ZINC06690661