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MMsINC code: MMs02304971

Type: Ionized
Formula: C₂₂H₃₂NO₂+

SMILES:

O(C)c1ccc(cc1)C([NH2+]C(C(O)CCC)(C)C)Cc1ccccc1

InChI:

InChI=1/C22H31NO2/c1-5-9-21(24)22(2,3)23-20(16-17-10-7-6-8-11-17)18-12-14-19(25-4)15-13-18/h6-8,10-15,20-21,23-24H,5,9,16H2,1-4H3/p+1/t20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5125 kcal/mol

Physical Properties
Molecular Weight: 342.503 g/mol	logS: -4.47682	SlogP: 3.57747	Reactive groups: 0

Topological Properties
Globularity: 0.196473	Sterimol/B1: 2.34062	Sterimol/B2: 2.80213	Sterimol/B3: 6.1933
Sterimol/B4: 10.6163	Sterimol/L: 15.3907

Surface and Volume Properties
Accessible surface: 644.427	Positive charged surface: 462.685	Negative charged surface: 181.742	Volume: 381
Hydrophobic surface: 567.377	Hydrophilic surface: 77.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02304970
NCID-ZINC01668875