MMsINC Database Search


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MMsINC code: MMs01267718

Type: Ionized
Formula: C₁₇H₂₂NO₂+

SMILES:

O(C)c1ccc(cc1)CC[NH2+]CC(O)c1ccccc1

InChI:

InChI=1/C17H21NO2/c1-20-16-9-7-14(8-10-16)11-12-18-13-17(19)15-5-3-2-4-6-15/h2-10,17-19H,11-13H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6363 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -2.7782	SlogP: 1.63017	Reactive groups: 0

Topological Properties
Globularity: 0.0469962	Sterimol/B1: 2.84819	Sterimol/B2: 3.11141	Sterimol/B3: 4.16221
Sterimol/B4: 5.43401	Sterimol/L: 18.762

Surface and Volume Properties
Accessible surface: 570.073	Positive charged surface: 401.45	Negative charged surface: 168.623	Volume: 291.75
Hydrophobic surface: 498.425	Hydrophilic surface: 71.648

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:

MMs01267717
ENAMINE-ZINC02638995