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MMsINC code: MMs01563549

Type: Neutral
Formula: C₁₉H₂₂N₄O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)CNc1ccccc1N1CCCCC1

InChI:

InChI=1/C19H22N4O3/c24-19(21-15-8-10-16(11-9-15)23(25)26)14-20-17-6-2-3-7-18(17)22-12-4-1-5-13-22/h2-3,6-11,20H,1,4-5,12-14H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.587 kcal/mol

Physical Properties
Molecular Weight: 354.41 g/mol	logS: -4.64956	SlogP: 3.6357	Reactive groups: 0

Topological Properties
Globularity: 0.0458628	Sterimol/B1: 2.56199	Sterimol/B2: 3.44257	Sterimol/B3: 3.86964
Sterimol/B4: 9.43434	Sterimol/L: 17.2464

Surface and Volume Properties
Accessible surface: 631.136	Positive charged surface: 382.953	Negative charged surface: 248.183	Volume: 336.25
Hydrophobic surface: 487.705	Hydrophilic surface: 143.431

Pharmacophoric Properties
Hydrogen bond donors: 2	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.