MMsINC Database Search


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MMsINC code: MMs00793569

Type: Neutral
Formula: C₂₂H₂₇N₃O₅

SMILES:

O(CCCC)c1ccc(cc1)C(=O)N1CCN(CC1)c1ccc(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C22H27N3O5/c1-3-4-15-30-18-7-5-17(6-8-18)22(26)24-13-11-23(12-14-24)20-10-9-19(29-2)16-21(20)25(27)28/h5-10,16H,3-4,11-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.275 kcal/mol

Physical Properties
Molecular Weight: 413.474 g/mol	logS: -5.2308	SlogP: 3.7447	Reactive groups: 0

Topological Properties
Globularity: 0.0762449	Sterimol/B1: 2.8375	Sterimol/B2: 5.0263	Sterimol/B3: 5.19483
Sterimol/B4: 8.18368	Sterimol/L: 20.9074

Surface and Volume Properties
Accessible surface: 713.047	Positive charged surface: 485.495	Negative charged surface: 227.552	Volume: 391.75
Hydrophobic surface: 566.927	Hydrophilic surface: 146.12

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.