MMsINC Database Search


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MMsINC code: MMs01931391

Type: Ionized
Formula: C₁₄H₁₈N₃O₂+

SMILES:

O(CC)c1ccc(cc1)C(=O)NCCc1[nH+]c[nH]c1

InChI:

InChI=1/C14H17N3O2/c1-2-19-13-5-3-11(4-6-13)14(18)16-8-7-12-9-15-10-17-12/h3-6,9-10H,2,7-8H2,1H3,(H,15,17)(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0488 kcal/mol

Physical Properties
Molecular Weight: 260.317 g/mol	logS: -2.47072	SlogP: 1.19997	Reactive groups: 0

Topological Properties
Globularity: 0.0166411	Sterimol/B1: 2.52816	Sterimol/B2: 3.08509	Sterimol/B3: 3.30805
Sterimol/B4: 4.77677	Sterimol/L: 18.6871

Surface and Volume Properties
Accessible surface: 541.105	Positive charged surface: 423.098	Negative charged surface: 118.007	Volume: 263.375
Hydrophobic surface: 355.321	Hydrophilic surface: 185.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs01931390
IBS-ZINC05209916