MMsINC Database Search


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MMsINC code: MMs00518832

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

O(CC)c1cc(ccc1OCC)CCn1nc2c(cc([N+](=O)[O-])cc2)c1

InChI:

InChI=1/C19H21N3O4/c1-3-25-18-8-5-14(11-19(18)26-4-2)9-10-21-13-15-12-16(22(23)24)6-7-17(15)20-21/h5-8,11-13H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.586 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -4.93639	SlogP: 4.25097	Reactive groups: 0

Topological Properties
Globularity: 0.021763	Sterimol/B1: 2.49555	Sterimol/B2: 2.78582	Sterimol/B3: 3.04553
Sterimol/B4: 8.59313	Sterimol/L: 20.3634

Surface and Volume Properties
Accessible surface: 658.534	Positive charged surface: 396.061	Negative charged surface: 257.322	Volume: 337.75
Hydrophobic surface: 478.84	Hydrophilic surface: 179.694

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.