MMsINC Database Search


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MMsINC code: MMs00371021

Type: Neutral
Formula: C₂₃H₂₃N₂O+

SMILES:

o1c2c([n+](CC)c1\C=C(/Nc1ccccc1)\CC)cc1c(c2)cccc1

InChI:

InChI=1/C23H22N2O/c1-3-19(24-20-12-6-5-7-13-20)16-23-25(4-2)21-14-17-10-8-9-11-18(17)15-22(21)26-23/h5-16H,3-4H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.047 kcal/mol

Physical Properties
Molecular Weight: 343.45 g/mol	logS: -6.26628	SlogP: 6.0228	Reactive groups: 0

Topological Properties
Globularity: 0.0681247	Sterimol/B1: 2.19749	Sterimol/B2: 2.49135	Sterimol/B3: 6.07547
Sterimol/B4: 8.40779	Sterimol/L: 18.8054

Surface and Volume Properties
Accessible surface: 619.598	Positive charged surface: 383.236	Negative charged surface: 226.114	Volume: 354.625
Hydrophobic surface: 540.705	Hydrophilic surface: 78.893

Pharmacophoric Properties
Hydrogen bond donors: 1	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.