MMsINC Database Search


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MMsINC code: MMs01862727

Type: Neutral
Formula: C₂₂H₂₃N₂O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)C[n+]1cc(n2CCCc12)-c1ccc(cc1)C

InChI:

InChI=1/C22H23N2O2/c1-16-5-7-17(8-6-16)20-14-23(22-4-3-13-24(20)22)15-21(25)18-9-11-19(26-2)12-10-18/h5-12,14H,3-4,13,15H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.023 kcal/mol

Physical Properties
Molecular Weight: 347.438 g/mol	logS: -4.98892	SlogP: 4.12149	Reactive groups: 0

Topological Properties
Globularity: 0.0418088	Sterimol/B1: 2.70773	Sterimol/B2: 3.18425	Sterimol/B3: 4.10183
Sterimol/B4: 8.48272	Sterimol/L: 20.4081

Surface and Volume Properties
Accessible surface: 638.411	Positive charged surface: 437.799	Negative charged surface: 200.612	Volume: 351.875
Hydrophobic surface: 570.779	Hydrophilic surface: 67.632

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.