MMsINC Database Search


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MMsINC code: MMs00824781

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O=C(Nc1cc(ccc1)C)c1cc([N+](=O)[O-])c(N(CC)CC)cc1

InChI:

InChI=1/C18H21N3O3/c1-4-20(5-2)16-10-9-14(12-17(16)21(23)24)18(22)19-15-8-6-7-13(3)11-15/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)=152.424 kcal/mol

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

Topological Properties
Globularity: 0.0616214	Sterimol/B1: 2.11281	Sterimol/B2: 3.15198	Sterimol/B3: 6.19195
Sterimol/B4: 6.2021	Sterimol/L: 17.2471

Surface and Volume Properties
Accessible surface: 580.673	Positive charged surface: 335.774	Negative charged surface: 244.899	Volume: 316.625
Hydrophobic surface: 428.193	Hydrophilic surface: 152.48

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.