MMsINC Database Search


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MMsINC code: MMs00433949

Type: Neutral
Formula: C₂₁H₂₃N₅O₄

SMILES:

O(CC)c1ccc(Nc2nc(nc(C)c2[N+](=O)[O-])Nc2ccc(OCC)cc2)cc1

InChI:

InChI=1/C21H23N5O4/c1-4-29-17-10-6-15(7-11-17)23-20-19(26(27)28)14(3)22-21(25-20)24-16-8-12-18(13-9-16)30-5-2/h6-13H,4-5H2,1-3H3,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5972 kcal/mol

Physical Properties
Molecular Weight: 409.446 g/mol	logS: -6.30018	SlogP: 4.97782	Reactive groups: 0

Topological Properties
Globularity: 0.0242499	Sterimol/B1: 2.37671	Sterimol/B2: 2.82019	Sterimol/B3: 3.36837
Sterimol/B4: 9.75588	Sterimol/L: 21.4637

Surface and Volume Properties
Accessible surface: 720.595	Positive charged surface: 440.447	Negative charged surface: 280.148	Volume: 381.625
Hydrophobic surface: 532.619	Hydrophilic surface: 187.976

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.