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MMsINC code: MMs00510226

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.823 kcal/mol

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

Topological Properties
Globularity: 0.105036	Sterimol/B1: 2.93002	Sterimol/B2: 3.5956	Sterimol/B3: 3.91051
Sterimol/B4: 10.92	Sterimol/L: 14.5998

Surface and Volume Properties
Accessible surface: 605.694	Positive charged surface: 364.442	Negative charged surface: 241.252	Volume: 357
Hydrophobic surface: 504.331	Hydrophilic surface: 101.363

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

MMs00510227
CHEMBLOCK-ZINC01009591