MMsINC Database Search


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MMsINC code: MMs02194043

Type: Neutral
Formula: C₂₃H₂₅N₂O₃+

SMILES:

O1CCOc2c1cc(cc2)-c1[n+](c2n(c1)CCCCC2)-c1ccc(OC)cc1

InChI:

InChI=1/C23H25N2O3/c1-26-19-9-7-18(8-10-19)25-20(16-24-12-4-2-3-5-23(24)25)17-6-11-21-22(15-17)28-14-13-27-21/h6-11,15-16H,2-5,12-14H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.538 kcal/mol

Physical Properties
Molecular Weight: 377.464 g/mol	logS: -4.89275	SlogP: 4.20437	Reactive groups: 0

Topological Properties
Globularity: 0.079722	Sterimol/B1: 2.34574	Sterimol/B2: 3.39664	Sterimol/B3: 4.3338
Sterimol/B4: 11.3194	Sterimol/L: 15.6963

Surface and Volume Properties
Accessible surface: 631.32	Positive charged surface: 495.248	Negative charged surface: 136.072	Volume: 370.875
Hydrophobic surface: 574.481	Hydrophilic surface: 56.839

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.