MMsINC Database Search


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MMsINC code: MMs03303998

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

Oc1c(cccc1\N=C\c1cc(cc([N+](=O)[O-])c1O)Cc1ccccc1)C

InChI:

InChI=1/C21H18N2O4/c1-14-6-5-9-18(20(14)24)22-13-17-11-16(10-15-7-3-2-4-8-15)12-19(21(17)25)23(26)27/h2-9,11-13,24-25H,10H2,1H3/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.126 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -5.6528	SlogP: 4.65579	Reactive groups: 0

Topological Properties
Globularity: 0.0993153	Sterimol/B1: 2.41286	Sterimol/B2: 4.62636	Sterimol/B3: 5.9158
Sterimol/B4: 7.06821	Sterimol/L: 16.7999

Surface and Volume Properties
Accessible surface: 630.108	Positive charged surface: 356.343	Negative charged surface: 273.766	Volume: 339.75
Hydrophobic surface: 477.859	Hydrophilic surface: 152.249

Pharmacophoric Properties
Hydrogen bond donors: 2	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.