MMsINC Database Search


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MMsINC code: MMs00793735

Type: Neutral
Formula: C₁₆H₂₃N₃O₄

SMILES:

O=C(Nc1cc(NC(=O)CC(C)C)ccc1[N+](=O)[O-])CC(C)C

InChI:

InChI=1/C16H23N3O4/c1-10(2)7-15(20)17-12-5-6-14(19(22)23)13(9-12)18-16(21)8-11(3)4/h5-6,9-11H,7-8H2,1-4H3,(H,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6931 kcal/mol

Physical Properties
Molecular Weight: 321.377 g/mol	logS: -5.05843	SlogP: 3.564	Reactive groups: 0

Topological Properties
Globularity: 0.0451883	Sterimol/B1: 2.15316	Sterimol/B2: 4.1913	Sterimol/B3: 4.71014
Sterimol/B4: 6.98789	Sterimol/L: 17.6858

Surface and Volume Properties
Accessible surface: 598.175	Positive charged surface: 381.14	Negative charged surface: 217.035	Volume: 309.25
Hydrophobic surface: 385.778	Hydrophilic surface: 212.397

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.