MMsINC Database Search


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MMsINC code: MMs01609875

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

O=C(N1CCCC1)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1

InChI:

InChI=1/C16H21N3O3/c20-16(18-10-4-5-11-18)13-6-7-14(15(12-13)19(21)22)17-8-2-1-3-9-17/h6-7,12H,1-5,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.762 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -3.44919	SlogP: 2.8211	Reactive groups: 0

Topological Properties
Globularity: 0.0659254	Sterimol/B1: 3.08864	Sterimol/B2: 3.96991	Sterimol/B3: 4.0287
Sterimol/B4: 6.01517	Sterimol/L: 15.868

Surface and Volume Properties
Accessible surface: 530.254	Positive charged surface: 363.943	Negative charged surface: 166.31	Volume: 289.75
Hydrophobic surface: 416.527	Hydrophilic surface: 113.727

Pharmacophoric Properties
Hydrogen bond donors: 0	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.