MMsINC Database Search


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MMsINC code: MMs03063514

Type: Ionized
Formula: C₂₀H₂₃N₂O+

SMILES:

O(CC)c1ccccc1C1[NH2+]CCc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C20H22N2O/c1-3-23-18-7-5-4-6-15(18)19-20-14(10-11-21-19)16-12-13(2)8-9-17(16)22-20/h4-9,12,19,21-22H,3,10-11H2,1-2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.222 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -4.34709	SlogP: 3.17939	Reactive groups: 0

Topological Properties
Globularity: 0.109505	Sterimol/B1: 2.32055	Sterimol/B2: 3.13406	Sterimol/B3: 5.56229
Sterimol/B4: 6.93876	Sterimol/L: 16.3508

Surface and Volume Properties
Accessible surface: 585.354	Positive charged surface: 412.262	Negative charged surface: 168.194	Volume: 321.125
Hydrophobic surface: 511.431	Hydrophilic surface: 73.923

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs03063513
PUBCHEM-ZINC03735395