MMsINC Database Search


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MMsINC code: MMs03401284

Type: Neutral
Formula: C₂₈H₂₇N₂O+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)Cc1ccc(cc1)C(C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C28H26N2O/c1-20(2)22-13-11-21(12-14-22)18-30-27-10-6-5-9-26(27)29-28(30)19-31-25-16-15-23-7-3-4-8-24(23)17-25/h3-17,20H,18-19H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.25 kcal/mol

Physical Properties
Molecular Weight: 407.537 g/mol	logS: -8.47444	SlogP: 6.8921	Reactive groups: 0

Topological Properties
Globularity: 0.0793716	Sterimol/B1: 2.32539	Sterimol/B2: 3.97175	Sterimol/B3: 4.32238
Sterimol/B4: 11.6613	Sterimol/L: 17.6859

Surface and Volume Properties
Accessible surface: 719.474	Positive charged surface: 432.201	Negative charged surface: 276.51	Volume: 419.5
Hydrophobic surface: 621.446	Hydrophilic surface: 98.028

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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: 0

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Ions/Tautomers related molecules: no related molecules available.