MMsINC Database Search


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MMsINC code: MMs02852638

Type: Ionized
Formula: C₁₆H₂₇N₂O₂+

SMILES:

O(CCCc1ccccc1)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C16H26N2O2/c1-3-18(4-2)13-12-17-16(19)20-14-8-11-15-9-6-5-7-10-15/h5-7,9-10H,3-4,8,11-14H2,1-2H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1769 kcal/mol

Physical Properties
Molecular Weight: 279.404 g/mol	logS: -2.39899	SlogP: 1.27007	Reactive groups: 0

Topological Properties
Globularity: 0.0350283	Sterimol/B1: 2.45306	Sterimol/B2: 3.19165	Sterimol/B3: 3.81438
Sterimol/B4: 6.45089	Sterimol/L: 19.463

Surface and Volume Properties
Accessible surface: 610.396	Positive charged surface: 448.484	Negative charged surface: 161.913	Volume: 309.75
Hydrophobic surface: 489.226	Hydrophilic surface: 121.17

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02852637
PUBCHEM-ZINC02016722