MMsINC Database Search


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MMsINC code: MMs03256293

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O=C(Nc1ccc(N(CC)CC)cc1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H21N3O3/c1-3-20(4-2)16-11-7-15(8-12-16)19-18(22)13-14-5-9-17(10-6-14)21(23)24/h5-12H,3-4,13H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.099 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -4.7884	SlogP: 3.62217	Reactive groups: 0

Topological Properties
Globularity: 0.0476447	Sterimol/B1: 3.26312	Sterimol/B2: 3.51583	Sterimol/B3: 4.15408
Sterimol/B4: 6.36081	Sterimol/L: 18.0993

Surface and Volume Properties
Accessible surface: 601.872	Positive charged surface: 353.91	Negative charged surface: 247.963	Volume: 320
Hydrophobic surface: 420.79	Hydrophilic surface: 181.082

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

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.