MMsINC Database Search


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MMsINC code: MMs02186532

Type: Neutral
Formula: C₂₃H₃₂NO₂+

SMILES:

O(Cc1ccccc1)c1cc2c(cc1OC)CC[N+](C)(C)C2CC(C)C

InChI:

InChI=1/C23H32NO2/c1-17(2)13-21-20-15-23(26-16-18-9-7-6-8-10-18)22(25-5)14-19(20)11-12-24(21,3)4/h6-10,14-15,17,21H,11-13,16H2,1-5H3/q+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.855 kcal/mol

Physical Properties
Molecular Weight: 354.514 g/mol	logS: -4.7379	SlogP: 5.35577	Reactive groups: 0

Topological Properties
Globularity: 0.0931816	Sterimol/B1: 2.25904	Sterimol/B2: 3.15157	Sterimol/B3: 5.07581
Sterimol/B4: 10.0198	Sterimol/L: 16.454

Surface and Volume Properties
Accessible surface: 647.263	Positive charged surface: 476.927	Negative charged surface: 170.336	Volume: 377.5
Hydrophobic surface: 562.088	Hydrophilic surface: 85.175

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

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.