MMsINC Database Search


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MMsINC code: MMs02234221

Type: Ionized
Formula: C₂₁H₂₉N₂O₂+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ccc(cc1)C)c1ccccc1C

InChI:

InChI=1/C21H28N2O2/c1-17-7-9-19(10-8-17)23-13-11-22(12-14-23)15-20(24)16-25-21-6-4-3-5-18(21)2/h3-10,20,24H,11-16H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.151 kcal/mol

Physical Properties
Molecular Weight: 341.475 g/mol	logS: -3.6112	SlogP: 1.44824	Reactive groups: 0

Topological Properties
Globularity: 0.0219217	Sterimol/B1: 2.58939	Sterimol/B2: 4.31205	Sterimol/B3: 4.32759
Sterimol/B4: 4.36862	Sterimol/L: 21.7554

Surface and Volume Properties
Accessible surface: 661.344	Positive charged surface: 469.55	Negative charged surface: 191.794	Volume: 365.25
Hydrophobic surface: 603.779	Hydrophilic surface: 57.565

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:

MMs02234220
NCID-ZINC01575375