MMsINC Database Search


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MMsINC code: MMs02822963

Type: Neutral
Formula: C₂₃H₂₅N₂O₂+

SMILES:

O(C(=O)C(c1ccccc1)c1ccccc1)c1cccnc1C[N+](C)(C)C

InChI:

InChI=1/C23H25N2O2/c1-25(2,3)17-20-21(15-10-16-24-20)27-23(26)22(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-16,22H,17H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.066 kcal/mol

Physical Properties
Molecular Weight: 361.465 g/mol	logS: -3.83872	SlogP: 4.2917	Reactive groups: 0

Topological Properties
Globularity: 0.311176	Sterimol/B1: 4.68952	Sterimol/B2: 5.19926	Sterimol/B3: 5.52539
Sterimol/B4: 5.99574	Sterimol/L: 13.2838

Surface and Volume Properties
Accessible surface: 624.195	Positive charged surface: 429.704	Negative charged surface: 194.491	Volume: 368.75
Hydrophobic surface: 550.999	Hydrophilic surface: 73.196

Pharmacophoric Properties
Hydrogen bond donors: 0	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.