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COMGENEX-ZINC06690781

MMsINC code: MMs01186311

Type: Ionized
Formula: C₁₉H₂₄N₃O₃-

SMILES:

O=C(NC(C(C)C)c1nc2cc(ccc2n1CC)C(=O)[O-])C1CCC1

InChI:

InChI=1/C19H25N3O3/c1-4-22-15-9-8-13(19(24)25)10-14(15)20-17(22)16(11(2)3)21-18(23)12-6-5-7-12/h8-12,16H,4-7H2,1-3H3,(H,21,23)(H,24,25)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0552 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -3.78843	SlogP: 2.395	Reactive groups: 0

Topological Properties
Globularity: 0.208569	Sterimol/B1: 2.33407	Sterimol/B2: 4.50473	Sterimol/B3: 5.79602
Sterimol/B4: 7.36029	Sterimol/L: 16.8117

Surface and Volume Properties
Accessible surface: 605.5	Positive charged surface: 246.643	Negative charged surface: 197.028	Volume: 343.25
Hydrophobic surface: 420.107	Hydrophilic surface: 185.393

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:

MMs01186310
COMGENEX-ZINC06690781