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COMGENEX-ZINC06690636

MMsINC code: MMs01186100

Type: Ionized
Formula: C₂₄H₂₈N₃O₃-

SMILES:

O=C([O-])c1cc2nc(n(c2cc1)CC(C)C)C(NC(=O)C(C)C)Cc1ccccc1

InChI:

InChI=1/C24H29N3O3/c1-15(2)14-27-21-11-10-18(24(29)30)13-19(21)25-22(27)20(26-23(28)16(3)4)12-17-8-6-5-7-9-17/h5-11,13,15-16,20H,12,14H2,1-4H3,(H,26,28)(H,29,30)/p-1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0472 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 406.506 g/mol	logS: -4.87741	SlogP: 3.47367	Reactive groups: 0

Topological Properties
Globularity: 0.16549	Sterimol/B1: 2.11163	Sterimol/B2: 3.2355	Sterimol/B3: 5.14789
Sterimol/B4: 10.3281	Sterimol/L: 16.6808

Surface and Volume Properties
Accessible surface: 686.444	Positive charged surface: 405.717	Negative charged surface: 280.728	Volume: 414.5
Hydrophobic surface: 492.491	Hydrophilic surface: 193.953

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:

MMs01186099
COMGENEX-ZINC06690636