MMsINC Database Search


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MMsINC code: MMs00431620

Type: Neutral
Formula: C₂₄H₂₅N₂O₄+

SMILES:

O(CC(=O)Nc1ccc(OC)cc1)c1ccc(cc1OC)\C=C\c1cc[n+](cc1)C

InChI:

InChI=1/C24H24N2O4/c1-26-14-12-18(13-15-26)4-5-19-6-11-22(23(16-19)29-3)30-17-24(27)25-20-7-9-21(28-2)10-8-20/h4-16H,17H2,1-3H3/p+1/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.893 kcal/mol

Physical Properties
Molecular Weight: 405.474 g/mol	logS: -5.01811	SlogP: 4.0754	Reactive groups: 0

Topological Properties
Globularity: 0.00636261	Sterimol/B1: 2.97869	Sterimol/B2: 2.99541	Sterimol/B3: 3.42908
Sterimol/B4: 7.8503	Sterimol/L: 25.6673

Surface and Volume Properties
Accessible surface: 758.032	Positive charged surface: 548.67	Negative charged surface: 209.363	Volume: 401.75
Hydrophobic surface: 624.476	Hydrophilic surface: 133.556

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.