MMsINC Database Search


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MMsINC code: MMs02365319

Type: Ionized
Formula: C₁₅H₂₅N₂O₃+

SMILES:

O(C)c1ccc(cc1)C(CC(=O)NCC[NH+](C)C)CO

InChI:

InChI=1/C15H24N2O3/c1-17(2)9-8-16-15(19)10-13(11-18)12-4-6-14(20-3)7-5-12/h4-7,13,18H,8-11H2,1-3H3,(H,16,19)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4627 kcal/mol

Physical Properties
Molecular Weight: 281.376 g/mol	logS: -1.0703	SlogP: -0.5781	Reactive groups: 0

Topological Properties
Globularity: 0.0672511	Sterimol/B1: 3.59803	Sterimol/B2: 4.13477	Sterimol/B3: 4.16259
Sterimol/B4: 4.72288	Sterimol/L: 18.5803

Surface and Volume Properties
Accessible surface: 573.645	Positive charged surface: 472.094	Negative charged surface: 101.552	Volume: 297
Hydrophobic surface: 424.327	Hydrophilic surface: 149.318

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02365318
NCID-ZINC01757221