MMsINC Database Search


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MMsINC code: MMs03092751

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

OC(CNc1cc(N2CCCC2)ccc1[N+](=O)[O-])c1ccccc1

InChI:

InChI=1/C18H21N3O3/c22-18(14-6-2-1-3-7-14)13-19-16-12-15(20-10-4-5-11-20)8-9-17(16)21(23)24/h1-3,6-9,12,18-19,22H,4-5,10-11,13H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.266 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -4.01672	SlogP: 3.436	Reactive groups: 0

Topological Properties
Globularity: 0.0736073	Sterimol/B1: 3.22812	Sterimol/B2: 3.60162	Sterimol/B3: 3.77686
Sterimol/B4: 9.06201	Sterimol/L: 14.4737

Surface and Volume Properties
Accessible surface: 586.127	Positive charged surface: 342.744	Negative charged surface: 243.383	Volume: 314.125
Hydrophobic surface: 448.726	Hydrophilic surface: 137.401

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.