MMsINC Database Search


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MMsINC code: MMs01220009

Type: Neutral
Formula: C₁₉H₂₇N₃O₃

SMILES:

O=C(NCC(C)C)CC(CC(C)C)c1c2cc([N+](=O)[O-])ccc2[nH]c1

InChI:

InChI=1/C19H27N3O3/c1-12(2)7-14(8-19(23)21-10-13(3)4)17-11-20-18-6-5-15(22(24)25)9-16(17)18/h5-6,9,11-14,20H,7-8,10H2,1-4H3,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7419 kcal/mol

Physical Properties
Molecular Weight: 345.443 g/mol	logS: -5.34616	SlogP: 4.3681	Reactive groups: 0

Topological Properties
Globularity: 0.149816	Sterimol/B1: 3.26016	Sterimol/B2: 3.75365	Sterimol/B3: 6.62951
Sterimol/B4: 7.18883	Sterimol/L: 16.7772

Surface and Volume Properties
Accessible surface: 634.905	Positive charged surface: 391.016	Negative charged surface: 241.741	Volume: 345.25
Hydrophobic surface: 406.569	Hydrophilic surface: 228.336

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.