MMsINC Database Search


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MMsINC code: MMs03242672

Type: Neutral
Formula: C₂₇H₂₄NO₂+

SMILES:

O(C(=O)c1[n+](c(cc(c1)-c1ccccc1)-c1ccccc1)-c1ccc(cc1)C)CC

InChI:

InChI=1/C27H24NO2/c1-3-30-27(29)26-19-23(21-10-6-4-7-11-21)18-25(22-12-8-5-9-13-22)28(26)24-16-14-20(2)15-17-24/h4-19H,3H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.374 kcal/mol

Physical Properties
Molecular Weight: 394.494 g/mol	logS: -7.97756	SlogP: 5.78242	Reactive groups: 0

Topological Properties
Globularity: 0.0452593	Sterimol/B1: 2.48176	Sterimol/B2: 3.38974	Sterimol/B3: 3.65875
Sterimol/B4: 10.4615	Sterimol/L: 17.1256

Surface and Volume Properties
Accessible surface: 639.863	Positive charged surface: 373.683	Negative charged surface: 254.275	Volume: 400.5
Hydrophobic surface: 585.646	Hydrophilic surface: 54.217

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.