MMsINC Database Search


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MMsINC code: MMs01382413

Type: Neutral
Formula: C₁₅H₁₈N₃O₃+

SMILES:

O(C(=O)c1ccc[nH+]c1N)CC(=O)c1cc(n(C)c1C)C

InChI:

InChI=1/C15H17N3O3/c1-9-7-12(10(2)18(9)3)13(19)8-21-15(20)11-5-4-6-17-14(11)16/h4-7H,8H2,1-3H3,(H2,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.584 kcal/mol

Physical Properties
Molecular Weight: 288.327 g/mol	logS: -1.57948	SlogP: 1.43714	Reactive groups: 0

Topological Properties
Globularity: 0.00834338	Sterimol/B1: 2.40019	Sterimol/B2: 2.40745	Sterimol/B3: 2.4459
Sterimol/B4: 6.77077	Sterimol/L: 16.857

Surface and Volume Properties
Accessible surface: 549.497	Positive charged surface: 392.801	Negative charged surface: 156.696	Volume: 281
Hydrophobic surface: 367.124	Hydrophilic surface: 182.373

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs01382414
ENAMINE-ZINC03339786