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COMGENEX-ZINC06690346

MMsINC code: MMs01185672

Type: Ionized
Formula: C₁₉H₂₄N₃O₃-

SMILES:

O=C(NCCc1nc2cc(ccc2n1C(CC)C)C(=O)[O-])C1CCC1

InChI:

InChI=1/C19H25N3O3/c1-3-12(2)22-16-8-7-14(19(24)25)11-15(16)21-17(22)9-10-20-18(23)13-5-4-6-13/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,20,23)(H,24,25)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2714 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -3.64813	SlogP: 1.92507	Reactive groups: 0

Topological Properties
Globularity: 0.0640459	Sterimol/B1: 2.28462	Sterimol/B2: 2.48743	Sterimol/B3: 5.03301
Sterimol/B4: 7.77412	Sterimol/L: 18.2871

Surface and Volume Properties
Accessible surface: 608.296	Positive charged surface: 262.63	Negative charged surface: 177.16	Volume: 340.75
Hydrophobic surface: 432.59	Hydrophilic surface: 175.706

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:

MMs01185671
COMGENEX-ZINC06690346