MMsINC Database Search


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MMsINC code: MMs00675456

Type: Neutral
Formula: C₂₃H₂₂N₂O₅

SMILES:

O(Cc1cc([N+](=O)[O-])c(OC)cc1)c1ccccc1C(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C23H22N2O5/c1-15-10-16(2)12-18(11-15)24-23(26)19-6-4-5-7-21(19)30-14-17-8-9-22(29-3)20(13-17)25(27)28/h4-13H,14H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.743 kcal/mol

Physical Properties
Molecular Weight: 406.438 g/mol	logS: -6.9616	SlogP: 5.31794	Reactive groups: 0

Topological Properties
Globularity: 0.102132	Sterimol/B1: 2.58562	Sterimol/B2: 3.62721	Sterimol/B3: 6.39517
Sterimol/B4: 9.84077	Sterimol/L: 16.6614

Surface and Volume Properties
Accessible surface: 703.97	Positive charged surface: 417.894	Negative charged surface: 286.076	Volume: 384
Hydrophobic surface: 588.879	Hydrophilic surface: 115.091

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.