MMsINC Database Search


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MMsINC code: MMs00076494

Type: Neutral
Formula: C₂₀H₂₅N₂O₃+

SMILES:

O(CC(O)Cn1c2cc(C)c(cc2[n+](c1)C)C)c1ccccc1OC

InChI:

InChI=1/C20H25N2O3/c1-14-9-17-18(10-15(14)2)22(13-21(17)3)11-16(23)12-25-20-8-6-5-7-19(20)24-4/h5-10,13,16,23H,11-12H2,1-4H3/q+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.581 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -4.20861	SlogP: 3.15674	Reactive groups: 0

Topological Properties
Globularity: 0.0975787	Sterimol/B1: 2.06661	Sterimol/B2: 3.60109	Sterimol/B3: 6.11861
Sterimol/B4: 8.65379	Sterimol/L: 17.363

Surface and Volume Properties
Accessible surface: 644.319	Positive charged surface: 478.305	Negative charged surface: 166.014	Volume: 346
Hydrophobic surface: 540.183	Hydrophilic surface: 104.136

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.