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MMsINC code: MMs01193461

Type: Neutral
Formula: C₁₆H₂₂N₄O₄

SMILES:

O(CCn1c2c(nc1CNC(=O)NC(C)C)cc(cc2)C(O)=O)C

InChI:

InChI=1/C16H22N4O4/c1-10(2)18-16(23)17-9-14-19-12-8-11(15(21)22)4-5-13(12)20(14)6-7-24-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,21,22)(H2,17,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.35379 kcal/mol

Physical Properties
Molecular Weight: 334.376 g/mol	logS: -2.28422	SlogP: 2.1213	Reactive groups: 1

Topological Properties
Globularity: 0.0709609	Sterimol/B1: 2.58114	Sterimol/B2: 3.55902	Sterimol/B3: 3.97037
Sterimol/B4: 9.06304	Sterimol/L: 17.8596

Surface and Volume Properties
Accessible surface: 617.732	Positive charged surface: 430.891	Negative charged surface: 186.841	Volume: 319
Hydrophobic surface: 384.57	Hydrophilic surface: 233.162

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01193462
COMGENEX-ZINC06722805