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MMsINC code: MMs00557332

Type: Ionized
Formula: C₂₁H₂₇N₄O₃+

SMILES:

O=C(Nc1ccc(cc1)C(C)C)C[NH+]1CCN(CC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H26N4O3/c1-16(2)17-3-5-18(6-4-17)22-21(26)15-23-11-13-24(14-12-23)19-7-9-20(10-8-19)25(27)28/h3-10,16H,11-15H2,1-2H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.289 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -5.62565	SlogP: 2.0618	Reactive groups: 0

Topological Properties
Globularity: 0.0322867	Sterimol/B1: 3.40946	Sterimol/B2: 4.01766	Sterimol/B3: 4.30752
Sterimol/B4: 4.90506	Sterimol/L: 23.2441

Surface and Volume Properties
Accessible surface: 689.966	Positive charged surface: 444.005	Negative charged surface: 245.961	Volume: 380.25
Hydrophobic surface: 500.983	Hydrophilic surface: 188.983

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00557331
CHEMBLOCK-ZINC04571379