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MMsINC code: MMs01193462

Type: Ionized
Formula: C₁₆H₂₁N₄O₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.969084 kcal/mol

Physical Properties
Molecular Weight: 333.368 g/mol	logS: -2.54467	SlogP: 0.7866	Reactive groups: 1

Topological Properties
Globularity: 0.0548815	Sterimol/B1: 2.28618	Sterimol/B2: 4.89092	Sterimol/B3: 6.77835
Sterimol/B4: 7.78365	Sterimol/L: 16.4943

Surface and Volume Properties
Accessible surface: 618.568	Positive charged surface: 411.32	Negative charged surface: 207.247	Volume: 316.375
Hydrophobic surface: 396.689	Hydrophilic surface: 221.879

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01193461
COMGENEX-ZINC06722805