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MMsINC code: MMs01413420

Type: Ionized
Formula: C₂₁H₂₇N₂O₂+

SMILES:

O=C(C)c1ccc(NC(=O)C([NH+](Cc2ccc(cc2)CC)C)C)cc1

InChI:

InChI=1/C21H26N2O2/c1-5-17-6-8-18(9-7-17)14-23(4)15(2)21(25)22-20-12-10-19(11-13-20)16(3)24/h6-13,15H,5,14H2,1-4H3,(H,22,25)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1003 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -4.85699	SlogP: 2.75987	Reactive groups: 0

Topological Properties
Globularity: 0.0303205	Sterimol/B1: 2.15799	Sterimol/B2: 2.67414	Sterimol/B3: 4.27667
Sterimol/B4: 8.57341	Sterimol/L: 19.1101

Surface and Volume Properties
Accessible surface: 651.351	Positive charged surface: 432.651	Negative charged surface: 218.7	Volume: 363.75
Hydrophobic surface: 522.379	Hydrophilic surface: 128.972

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

MMs01413419
ENAMINE-ZINC03390896