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MMsINC code: MMs01185543

Type: Ionized
Formula: C₁₇H₂₀N₃O₃-

SMILES:

O=C(NCCc1nc2cc(ccc2n1CC)C(=O)[O-])C1CCC1

InChI:

InChI=1/C17H21N3O3/c1-2-20-14-7-6-12(17(22)23)10-13(14)19-15(20)8-9-18-16(21)11-4-3-5-11/h6-7,10-11H,2-5,8-9H2,1H3,(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)=29.2483 kcal/mol

Physical Properties
Molecular Weight: 314.365 g/mol	logS: -3.11915	SlogP: 1.14487	Reactive groups: 0

Topological Properties
Globularity: 0.0422614	Sterimol/B1: 2.45846	Sterimol/B2: 3.02349	Sterimol/B3: 3.81305
Sterimol/B4: 6.69405	Sterimol/L: 18.2701

Surface and Volume Properties
Accessible surface: 572.925	Positive charged surface: 238.748	Negative charged surface: 166.196	Volume: 305.125
Hydrophobic surface: 408.365	Hydrophilic surface: 164.56

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:

MMs01185542
COMGENEX-ZINC06690251