MMsINC Database Search


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MMsINC code: MMs01648197

Type: Neutral
Formula: C₂₁H₂₅N₃O₅

SMILES:

O(CC)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)ccc1OCC

InChI:

InChI=1/C21H25N3O5/c1-3-28-19-10-7-15(13-20(19)29-4-2)22-21(25)17-14-16(24(26)27)8-9-18(17)23-11-5-6-12-23/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.009 kcal/mol

Physical Properties
Molecular Weight: 399.447 g/mol	logS: -5.38007	SlogP: 4.2447	Reactive groups: 0

Topological Properties
Globularity: 0.0577584	Sterimol/B1: 2.52617	Sterimol/B2: 2.72917	Sterimol/B3: 4.47495
Sterimol/B4: 9.96375	Sterimol/L: 16.258

Surface and Volume Properties
Accessible surface: 699.566	Positive charged surface: 462.235	Negative charged surface: 237.331	Volume: 377.125
Hydrophobic surface: 517.608	Hydrophilic surface: 181.958

Pharmacophoric Properties
Hydrogen bond donors: 1	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.