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MMsINC code: MMs01188095

Type: Ionized
Formula: C₁₇H₂₀N₃O₃-

SMILES:

O=C(NCc1nc2cc(ccc2n1CC(C)C)C(=O)[O-])C1CC1

InChI:

InChI=1/C17H21N3O3/c1-10(2)9-20-14-6-5-12(17(22)23)7-13(14)19-15(20)8-18-16(21)11-3-4-11/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,18,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3383 kcal/mol

Physical Properties
Molecular Weight: 314.365 g/mol	logS: -2.946	SlogP: 1.6148	Reactive groups: 0

Topological Properties
Globularity: 0.0542301	Sterimol/B1: 2.18103	Sterimol/B2: 2.85382	Sterimol/B3: 3.6616
Sterimol/B4: 11.4563	Sterimol/L: 15.3074

Surface and Volume Properties
Accessible surface: 578.148	Positive charged surface: 343.768	Negative charged surface: 234.379	Volume: 308
Hydrophobic surface: 349.243	Hydrophilic surface: 228.905

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs01188094
COMGENEX-ZINC06696339