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MMsINC code: MMs00739673

Type: Ionized
Formula: C₁₉H₂₂N₃O₄+

SMILES:

O(C)c1cc(C[NH2+]CCc2c3c([nH]c2)cccc3)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C19H21N3O4/c1-25-18-9-14(17(22(23)24)10-19(18)26-2)11-20-8-7-13-12-21-16-6-4-3-5-15(13)16/h3-6,9-10,12,20-21H,7-8,11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1594 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -4.11125	SlogP: 2.66577	Reactive groups: 0

Topological Properties
Globularity: 0.028834	Sterimol/B1: 2.06626	Sterimol/B2: 2.71622	Sterimol/B3: 3.86245
Sterimol/B4: 8.2862	Sterimol/L: 18.8641

Surface and Volume Properties
Accessible surface: 639.945	Positive charged surface: 439.673	Negative charged surface: 195.319	Volume: 340.375
Hydrophobic surface: 495.155	Hydrophilic surface: 144.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00739672
CHEMBRIDGE-ZINC02903220