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MMsINC code: MMs01192063

Type: Ionized
Formula: C₁₇H₂₀N₃O₃-

SMILES:

O=C(NCc1nc2cc(ccc2n1C(C)C)C(=O)[O-])C1CCC1

InChI:

InChI=1/C17H21N3O3/c1-10(2)20-14-7-6-12(17(22)23)8-13(14)19-15(20)9-18-16(21)11-4-3-5-11/h6-8,10-11H,3-5,9H2,1-2H3,(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)=30.817 kcal/mol

Physical Properties
Molecular Weight: 314.365 g/mol	logS: -3.38489	SlogP: 1.7589	Reactive groups: 0

Topological Properties
Globularity: 0.108548	Sterimol/B1: 2.32712	Sterimol/B2: 2.49684	Sterimol/B3: 5.43675
Sterimol/B4: 7.01778	Sterimol/L: 16.4662

Surface and Volume Properties
Accessible surface: 549.907	Positive charged surface: 211.849	Negative charged surface: 186.194	Volume: 306.5
Hydrophobic surface: 356.709	Hydrophilic surface: 193.198

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

search links for this molecule:

Parent related molecule:

MMs01192062
COMGENEX-ZINC06712740