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COMGENEX-ZINC06690536

MMsINC code: MMs01185964

Type: Ionized
Formula: C₁₈H₂₂N₃O₃-

SMILES:

O=C([O-])c1cc2nc(n(c2cc1)CC1CC1)C(NC(=O)CCC)C

InChI:

InChI=1/C18H23N3O3/c1-3-4-16(22)19-11(2)17-20-14-9-13(18(23)24)7-8-15(14)21(17)10-12-5-6-12/h7-9,11-12H,3-6,10H2,1-2H3,(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)=33.027 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -3.58666	SlogP: 2.149	Reactive groups: 0

Topological Properties
Globularity: 0.113624	Sterimol/B1: 3.01483	Sterimol/B2: 5.75227	Sterimol/B3: 5.75894
Sterimol/B4: 7.43604	Sterimol/L: 16.7476

Surface and Volume Properties
Accessible surface: 611.349	Positive charged surface: 371.498	Negative charged surface: 239.851	Volume: 326.625
Hydrophobic surface: 385.823	Hydrophilic surface: 225.526

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:

MMs01185963
COMGENEX-ZINC06690536