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MMsINC code: MMs01192068

Type: Ionized
Formula: C₁₆H₂₀N₃O₃-

SMILES:

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

InChI:

InChI=1/C16H21N3O3/c1-4-10(2)19-14-6-5-12(16(21)22)9-13(14)18-15(19)7-8-17-11(3)20/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,20)(H,21,22)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1715 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -2.83141	SlogP: 1.14487	Reactive groups: 0

Topological Properties
Globularity: 0.0772883	Sterimol/B1: 2.22292	Sterimol/B2: 2.59698	Sterimol/B3: 4.49356
Sterimol/B4: 8.41953	Sterimol/L: 16.4781

Surface and Volume Properties
Accessible surface: 540.695	Positive charged surface: 331.569	Negative charged surface: 209.127	Volume: 297.625
Hydrophobic surface: 350.568	Hydrophilic surface: 190.127

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

search links for this molecule:

Parent related molecule:

MMs01192067
COMGENEX-ZINC06712749