MMsINC Database Search


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MMsINC code: MMs00431670

Type: Neutral
Formula: C₂₄H₂₅N₂O₄+

SMILES:

O(CC(=O)Nc1ccc(OC)cc1)c1ccc(cc1OC)\C=C\c1[n+](cccc1)C

InChI:

InChI=1/C24H24N2O4/c1-26-15-5-4-6-20(26)11-7-18-8-14-22(23(16-18)29-3)30-17-24(27)25-19-9-12-21(28-2)13-10-19/h4-16H,17H2,1-3H3/p+1/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.241 kcal/mol

Physical Properties
Molecular Weight: 405.474 g/mol	logS: -4.54413	SlogP: 4.0754	Reactive groups: 0

Topological Properties
Globularity: 0.00841277	Sterimol/B1: 2.14418	Sterimol/B2: 2.52277	Sterimol/B3: 3.51248
Sterimol/B4: 9.81771	Sterimol/L: 24.7629

Surface and Volume Properties
Accessible surface: 734.613	Positive charged surface: 519.253	Negative charged surface: 215.36	Volume: 400.5
Hydrophobic surface: 619.964	Hydrophilic surface: 114.649

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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.