MMsINC Database Search


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MMsINC code: MMs00808233

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O=C(Nc1ccc(cc1)C)c1cc([N+](=O)[O-])ccc1N(CC)CC

InChI:

InChI=1/C18H21N3O3/c1-4-20(5-2)17-11-10-15(21(23)24)12-16(17)18(22)19-14-8-6-13(3)7-9-14/h6-12H,4-5H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.872 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -5.20085	SlogP: 4.00172	Reactive groups: 0

Topological Properties
Globularity: 0.105906	Sterimol/B1: 2.35555	Sterimol/B2: 3.83412	Sterimol/B3: 6.24055
Sterimol/B4: 8.40443	Sterimol/L: 14.8638

Surface and Volume Properties
Accessible surface: 581.107	Positive charged surface: 329.565	Negative charged surface: 251.542	Volume: 320
Hydrophobic surface: 424.822	Hydrophilic surface: 156.285

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.