MMsINC Database Search


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MMsINC code: MMs02416298

Type: Neutral
Formula: C₂₃H₂₃N₂O+

SMILES:

Oc1c2ncccc2c(cc1\C=C/C1=[N+](c2c(cccc2)C1(C)C)C)C

InChI:

InChI=1/C23H22N2O/c1-15-14-16(22(26)21-17(15)8-7-13-24-21)11-12-20-23(2,3)18-9-5-6-10-19(18)25(20)4/h5-14H,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.619 kcal/mol

Physical Properties
Molecular Weight: 343.45 g/mol	logS: -5.27178	SlogP: 4.96822	Reactive groups: 0

Topological Properties
Globularity: 0.197215	Sterimol/B1: 2.27297	Sterimol/B2: 3.65836	Sterimol/B3: 6.17995
Sterimol/B4: 7.06445	Sterimol/L: 14.2208

Surface and Volume Properties
Accessible surface: 551.501	Positive charged surface: 356.157	Negative charged surface: 192.163	Volume: 348.5
Hydrophobic surface: 459.051	Hydrophilic surface: 92.45

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.