MMsINC Database Search


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MMsINC code: MMs02450696

Type: Neutral
Formula: C₂₃H₂₃N₂O₂+

SMILES:

o1c2c([n+](CC)c1\C=C/C=C\C=C/1\Oc3c(N\1CC)cccc3)cccc2

InChI:

InChI=1/C23H23N2O2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.771 kcal/mol

Physical Properties
Molecular Weight: 359.449 g/mol	logS: -6.53791	SlogP: 5.3363	Reactive groups: 0

Topological Properties
Globularity: 0.0207052	Sterimol/B1: 2.13841	Sterimol/B2: 2.41	Sterimol/B3: 4.17328
Sterimol/B4: 8.34548	Sterimol/L: 19.1325

Surface and Volume Properties
Accessible surface: 649.745	Positive charged surface: 398.457	Negative charged surface: 251.289	Volume: 364.375
Hydrophobic surface: 574.415	Hydrophilic surface: 75.33

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.