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MMsINC code: MMs00824477

Type: Ionized
Formula: C₁₉H₂₃N₄O₃+

SMILES:

O=C(Nc1cc(ccc1)C)c1cc([N+](=O)[O-])c(N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C19H22N4O3/c1-14-4-3-5-16(12-14)20-19(24)15-6-7-17(18(13-15)23(25)26)22-10-8-21(2)9-11-22/h3-7,12-13H,8-11H2,1-2H3,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.234 kcal/mol

Physical Properties
Molecular Weight: 355.418 g/mol	logS: -4.56877	SlogP: 1.49022	Reactive groups: 0

Topological Properties
Globularity: 0.0368768	Sterimol/B1: 2.13035	Sterimol/B2: 3.06518	Sterimol/B3: 4.23993
Sterimol/B4: 6.36784	Sterimol/L: 19.4775

Surface and Volume Properties
Accessible surface: 621.76	Positive charged surface: 413.409	Negative charged surface: 208.351	Volume: 346.625
Hydrophobic surface: 464.595	Hydrophilic surface: 157.165

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

search links for this molecule:

Parent related molecule:

MMs00824476
CHEMBRIDGE-ZINC04997416