MMsINC Database Search


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MMsINC code: MMs00076490

Type: Neutral
Formula: C₂₀H₂₅N₂O₃+

SMILES:

O(CC(O)Cn1c2c([n+](C)c1CC)cccc2)c1ccccc1OC

InChI:

InChI=1/C20H25N2O3/c1-4-20-21(2)16-9-5-6-10-17(16)22(20)13-15(23)14-25-19-12-8-7-11-18(19)24-3/h5-12,15,23H,4,13-14H2,1-3H3/q+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5055 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -3.45483	SlogP: 3.10227	Reactive groups: 0

Topological Properties
Globularity: 0.111421	Sterimol/B1: 2.51319	Sterimol/B2: 3.9902	Sterimol/B3: 5.38632
Sterimol/B4: 9.05817	Sterimol/L: 16.3782

Surface and Volume Properties
Accessible surface: 626.33	Positive charged surface: 440.617	Negative charged surface: 185.713	Volume: 346.375
Hydrophobic surface: 521.48	Hydrophilic surface: 104.85

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.