MMsINC Database Search


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MMsINC code: MMs03156100

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O=C1N(C(=O)CC1C)c1cc([N+](=O)[O-])c(NC2CCCCC2)cc1

InChI:

InChI=1/C17H21N3O4/c1-11-9-16(21)19(17(11)22)13-7-8-14(15(10-13)20(23)24)18-12-5-3-2-4-6-12/h7-8,10-12,18H,2-6,9H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7972 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -4.04057	SlogP: 3.2388	Reactive groups: 0

Topological Properties
Globularity: 0.0612093	Sterimol/B1: 2.3163	Sterimol/B2: 3.05577	Sterimol/B3: 4.88425
Sterimol/B4: 6.7115	Sterimol/L: 16.7382

Surface and Volume Properties
Accessible surface: 575.847	Positive charged surface: 346.539	Negative charged surface: 229.308	Volume: 304.75
Hydrophobic surface: 404.805	Hydrophilic surface: 171.042

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: no related molecules available.