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MMsINC code: MMs00510224

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

O=C(Nc1c(cccc1C)C)C(N1CCCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H25N3O3/c1-15-7-6-8-16(2)19(15)22-21(25)20(23-13-4-3-5-14-23)17-9-11-18(12-10-17)24(26)27/h6-12,20H,3-5,13-14H2,1-2H3,(H,22,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.667 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -5.11808	SlogP: 4.47284	Reactive groups: 0

Topological Properties
Globularity: 0.192502	Sterimol/B1: 2.29622	Sterimol/B2: 5.38542	Sterimol/B3: 6.07125
Sterimol/B4: 7.88558	Sterimol/L: 14.1233

Surface and Volume Properties
Accessible surface: 614.118	Positive charged surface: 370.587	Negative charged surface: 243.531	Volume: 360.25
Hydrophobic surface: 517.14	Hydrophilic surface: 96.978

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

MMs00510225
CHEMBLOCK-ZINC01009590