MMsINC Database Search


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MMsINC code: MMs00160874

Type: Neutral
Formula: C₂₁H₂₅N₂O₃+

SMILES:

O(CC(O)Cn1c2c([n+](CC)c1C)cccc2)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C21H25N2O3/c1-4-22-16(3)23(21-8-6-5-7-20(21)22)13-18(25)14-26-19-11-9-17(10-12-19)15(2)24/h5-12,18,25H,4,13-14H2,1-3H3/q+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.344 kcal/mol

Physical Properties
Molecular Weight: 353.442 g/mol	logS: -3.84216	SlogP: 3.43242	Reactive groups: 0

Topological Properties
Globularity: 0.0481379	Sterimol/B1: 2.51821	Sterimol/B2: 2.87708	Sterimol/B3: 4.92781
Sterimol/B4: 8.02128	Sterimol/L: 19.1675

Surface and Volume Properties
Accessible surface: 640.034	Positive charged surface: 403.513	Negative charged surface: 236.521	Volume: 357.625
Hydrophobic surface: 508.949	Hydrophilic surface: 131.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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.