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MMsINC code: MMs03463254

Type: Ionized
Formula: C₂₀H₂₆NO₂+

SMILES:

O(C(C[NH2+]C(C)C)C)C(=O)C(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6875 kcal/mol

Physical Properties
Molecular Weight: 312.433 g/mol	logS: -4.19472	SlogP: 2.722	Reactive groups: 0

Topological Properties
Globularity: 0.158131	Sterimol/B1: 3.03254	Sterimol/B2: 4.98773	Sterimol/B3: 5.03976
Sterimol/B4: 6.75719	Sterimol/L: 14.9902

Surface and Volume Properties
Accessible surface: 567.486	Positive charged surface: 377.139	Negative charged surface: 190.348	Volume: 342.25
Hydrophobic surface: 480.071	Hydrophilic surface: 87.415

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:

MMs03463253
PUBCHEM-ZINC05962940