MMsINC Database Search


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MMsINC code: MMs02842123

Type: Ionized
Formula: C₂₁H₂₄NO+

SMILES:

O(C(c1c2c(ccc1)cccc2)c1ccccc1)CC[NH+](C)C

InChI:

InChI=1/C21H23NO/c1-22(2)15-16-23-21(18-10-4-3-5-11-18)20-14-8-12-17-9-6-7-13-19(17)20/h3-14,21H,15-16H2,1-2H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.347 kcal/mol

Physical Properties
Molecular Weight: 306.429 g/mol	logS: -5.02036	SlogP: 3.1858	Reactive groups: 0

Topological Properties
Globularity: 0.270372	Sterimol/B1: 2.38205	Sterimol/B2: 3.3454	Sterimol/B3: 6.20082
Sterimol/B4: 9.71485	Sterimol/L: 13.6002

Surface and Volume Properties
Accessible surface: 598.988	Positive charged surface: 404.448	Negative charged surface: 184.102	Volume: 337.375
Hydrophobic surface: 552.739	Hydrophilic surface: 46.249

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02842122
PUBCHEM-ZINC01999762