MMsINC Database Search


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MMsINC code: MMs00074517

Type: Neutral
Formula: C₂₀H₂₅N₂O₃+

SMILES:

O(CC(O)Cn1c2cc(C)c(cc2[n+](c1)C)C)c1ccc(OC)cc1

InChI:

InChI=1/C20H25N2O3/c1-14-9-19-20(10-15(14)2)22(13-21(19)3)11-16(23)12-25-18-7-5-17(24-4)6-8-18/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)=100.01 kcal/mol

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

Topological Properties
Globularity: 0.0465577	Sterimol/B1: 1.969	Sterimol/B2: 2.81871	Sterimol/B3: 4.79256
Sterimol/B4: 8.98106	Sterimol/L: 19.3275

Surface and Volume Properties
Accessible surface: 644.72	Positive charged surface: 474.92	Negative charged surface: 169.8	Volume: 343.5
Hydrophobic surface: 536.235	Hydrophilic surface: 108.485

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.