MMsINC Database Search


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MMsINC code: MMs01736180

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

OC(CN1CCN(CC1)c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.359 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -3.71461	SlogP: 2.5459	Reactive groups: 0

Topological Properties
Globularity: 0.0378969	Sterimol/B1: 3.28954	Sterimol/B2: 3.31818	Sterimol/B3: 3.60212
Sterimol/B4: 4.18079	Sterimol/L: 19.6422

Surface and Volume Properties
Accessible surface: 575.726	Positive charged surface: 332.739	Negative charged surface: 242.987	Volume: 313.125
Hydrophobic surface: 442.68	Hydrophilic surface: 133.046

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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Ions/Tautomers related molecules

MMs01736181
IBS-ZINC00446493