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MMsINC code: MMs01186226

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

OC(=O)c1cc2nc(n(c2cc1)CC)C(NC(=O)C)C(C)C

InChI:

InChI=1/C16H21N3O3/c1-5-19-13-7-6-11(16(21)22)8-12(13)18-15(19)14(9(2)3)17-10(4)20/h6-9,14H,5H2,1-4H3,(H,17,20)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3158 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -2.71126	SlogP: 2.9495	Reactive groups: 0

Topological Properties
Globularity: 0.222439	Sterimol/B1: 2.53047	Sterimol/B2: 3.23476	Sterimol/B3: 6.43277
Sterimol/B4: 7.68024	Sterimol/L: 15.3847

Surface and Volume Properties
Accessible surface: 546.122	Positive charged surface: 336.845	Negative charged surface: 209.277	Volume: 295
Hydrophobic surface: 336.33	Hydrophilic surface: 209.792

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01186227
COMGENEX-ZINC06690726