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MMsINC code: MMs01446537

Type: Tautomer
Formula: C₁₈H₂₁N₃O₃

SMILES:

O=C(NCC(N(C)C)c1ccccc1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H21N3O3/c1-20(2)17(15-6-4-3-5-7-15)13-19-18(22)12-14-8-10-16(11-9-14)21(23)24/h3-11,17H,12-13H2,1-2H3,(H,19,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.775 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -4.0485	SlogP: 2.65187	Reactive groups: 0

Topological Properties
Globularity: 0.0950761	Sterimol/B1: 2.69862	Sterimol/B2: 3.58711	Sterimol/B3: 5.02674
Sterimol/B4: 5.78118	Sterimol/L: 17.7763

Surface and Volume Properties
Accessible surface: 592.098	Positive charged surface: 346.049	Negative charged surface: 246.049	Volume: 317.375
Hydrophobic surface: 477.997	Hydrophilic surface: 114.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs01446536
ENAMINE-ZINC03444730