MMsINC Database Search


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MMsINC code: MMs02207370

Type: Neutral
Formula: C₁₆H₂₃N₃O₄

SMILES:

O=C(Nc1ccc(NC(=O)C(CC)C)cc1[N+](=O)[O-])C(CC)C

InChI:

InChI=1/C16H23N3O4/c1-5-10(3)15(20)17-12-7-8-13(14(9-12)19(22)23)18-16(21)11(4)6-2/h7-11H,5-6H2,1-4H3,(H,17,20)(H,18,21)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5529 kcal/mol

Physical Properties
Molecular Weight: 321.377 g/mol	logS: -4.43153	SlogP: 3.564	Reactive groups: 0

Topological Properties
Globularity: 0.0411879	Sterimol/B1: 2.59078	Sterimol/B2: 2.78442	Sterimol/B3: 4.17088
Sterimol/B4: 7.35161	Sterimol/L: 18.2185

Surface and Volume Properties
Accessible surface: 588.657	Positive charged surface: 357.84	Negative charged surface: 230.816	Volume: 307.25
Hydrophobic surface: 376.801	Hydrophilic surface: 211.856

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.