MMsINC Database Search


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MMsINC code: MMs00074513

Type: Neutral
Formula: C₂₀H₂₅N₂O₃+

SMILES:

O(CC(O)Cn1c2c([n+](C)c1CC)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C20H25N2O3/c1-4-20-21(2)18-7-5-6-8-19(18)22(20)13-15(23)14-25-17-11-9-16(24-3)10-12-17/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)=91.9092 kcal/mol

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

Topological Properties
Globularity: 0.060578	Sterimol/B1: 2.29701	Sterimol/B2: 2.53344	Sterimol/B3: 5.46374
Sterimol/B4: 9.15488	Sterimol/L: 18.4861

Surface and Volume Properties
Accessible surface: 626.893	Positive charged surface: 438.404	Negative charged surface: 188.489	Volume: 345.75
Hydrophobic surface: 517.872	Hydrophilic surface: 109.021

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.