MMsINC Database Search


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MMsINC code: MMs00828951

Type: Neutral
Formula: C₂₃H₂₈N₄O₃

SMILES:

O=C(Nc1ccc(N2CCCCC2)cc1)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1

InChI:

InChI=1/C23H28N4O3/c28-23(24-19-8-10-20(11-9-19)25-13-3-1-4-14-25)18-7-12-21(22(17-18)27(29)30)26-15-5-2-6-16-26/h7-12,17H,1-6,13-16H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.434 kcal/mol

Physical Properties
Molecular Weight: 408.502 g/mol	logS: -5.50822	SlogP: 4.8277	Reactive groups: 0

Topological Properties
Globularity: 0.0283404	Sterimol/B1: 3.51799	Sterimol/B2: 3.91468	Sterimol/B3: 4.47504
Sterimol/B4: 4.75131	Sterimol/L: 22.2902

Surface and Volume Properties
Accessible surface: 681.552	Positive charged surface: 458.79	Negative charged surface: 222.762	Volume: 394.25
Hydrophobic surface: 558.499	Hydrophilic surface: 123.053

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.