MMsINC Database Search


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MMsINC code: MMs03209951

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C(=O)C(C)=C)CCN(C)c1ccc(cc1)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H22N2O4/c1-16(2)21(24)27-15-14-22(3)19-10-6-17(7-11-19)4-5-18-8-12-20(13-9-18)23(25)26/h4-13H,1,14-15H2,2-3H3/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.319 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -5.89805	SlogP: 4.3207	Reactive groups: 0

Topological Properties
Globularity: 0.0589347	Sterimol/B1: 2.92224	Sterimol/B2: 3.72734	Sterimol/B3: 4.11917
Sterimol/B4: 7.93829	Sterimol/L: 17.6003

Surface and Volume Properties
Accessible surface: 639.044	Positive charged surface: 351.24	Negative charged surface: 287.805	Volume: 360.5
Hydrophobic surface: 475.048	Hydrophilic surface: 163.996

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.