MMsINC Database Search


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MMsINC code: MMs02248605

Type: Ionized
Formula: C₁₄H₂₃N₂O₂+

SMILES:

O(C)c1ccc(cc1)CC([NH3+])C(=O)N(CC)CC

InChI:

InChI=1/C14H22N2O2/c1-4-16(5-2)14(17)13(15)10-11-6-8-12(18-3)9-7-11/h6-9,13H,4-5,10,15H2,1-3H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8166 kcal/mol

Physical Properties
Molecular Weight: 251.35 g/mol	logS: -1.85826	SlogP: 0.71657	Reactive groups: 0

Topological Properties
Globularity: 0.0652063	Sterimol/B1: 2.68335	Sterimol/B2: 3.21427	Sterimol/B3: 4.02598
Sterimol/B4: 5.73639	Sterimol/L: 16.8327

Surface and Volume Properties
Accessible surface: 513.418	Positive charged surface: 383.614	Negative charged surface: 129.804	Volume: 270.625
Hydrophobic surface: 388.66	Hydrophilic surface: 124.758

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02248604
NCID-ZINC01594223