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MMsINC code: MMs01029000

Type: Neutral
Formula: C₁₆H₂₅N₃O₃

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)NCCN2CCCC2)c1C)CC

InChI:

InChI=1/C16H25N3O3/c1-4-22-16(21)14-11(2)13(12(3)18-14)15(20)17-7-10-19-8-5-6-9-19/h18H,4-10H2,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3169 kcal/mol

Physical Properties
Molecular Weight: 307.394 g/mol	logS: -1.76022	SlogP: 1.63384	Reactive groups: 0

Topological Properties
Globularity: 0.0445317	Sterimol/B1: 2.67043	Sterimol/B2: 3.79064	Sterimol/B3: 5.11981
Sterimol/B4: 5.49384	Sterimol/L: 19.5688

Surface and Volume Properties
Accessible surface: 619.427	Positive charged surface: 459.307	Negative charged surface: 160.12	Volume: 309.25
Hydrophobic surface: 487.076	Hydrophilic surface: 132.351

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01029001
CHEMDIV-ZINC06800483