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MMsINC code: MMs02846490

Type: Ionized
Formula: C₂₀H₂₆NO₂+

SMILES:

O(C(Cc1ccccc1)(C(C[NH3+])C)c1ccccc1)C(=O)CC

InChI:

InChI=1/C20H25NO2/c1-3-19(22)23-20(16(2)15-21,18-12-8-5-9-13-18)14-17-10-6-4-7-11-17/h4-13,16H,3,14-15,21H2,1-2H3/p+1/t16-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0752 kcal/mol

Physical Properties
Molecular Weight: 312.433 g/mol	logS: -3.87562	SlogP: 3.26727	Reactive groups: 1

Topological Properties
Globularity: 0.277722	Sterimol/B1: 2.31893	Sterimol/B2: 4.44196	Sterimol/B3: 4.50833
Sterimol/B4: 10.1666	Sterimol/L: 14.0941

Surface and Volume Properties
Accessible surface: 568.718	Positive charged surface: 377.191	Negative charged surface: 191.526	Volume: 338.125
Hydrophobic surface: 452.804	Hydrophilic surface: 115.914

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02846489
PUBCHEM-ZINC02006357