MMsINC Database Search


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MMsINC code: MMs00275194

Type: Ionized
Formula: C₁₅H₁₉N₂O+

SMILES:

O(C)c1ccc(cc1)CC[NH2+]Cc1ncccc1

InChI:

InChI=1/C15H18N2O/c1-18-15-7-5-13(6-8-15)9-11-16-12-14-4-2-3-10-17-14/h2-8,10,16H,9,11-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8192 kcal/mol

Physical Properties
Molecular Weight: 243.33 g/mol	logS: -1.87552	SlogP: 1.66267	Reactive groups: 0

Topological Properties
Globularity: 0.0481866	Sterimol/B1: 2.43654	Sterimol/B2: 3.01429	Sterimol/B3: 4.43943
Sterimol/B4: 4.44779	Sterimol/L: 18.0328

Surface and Volume Properties
Accessible surface: 525.425	Positive charged surface: 392.107	Negative charged surface: 133.318	Volume: 262
Hydrophobic surface: 482.349	Hydrophilic surface: 43.076

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00275193
ASINEX-ZINC02573311