MMsINC Database Search


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MMsINC code: MMs00407305

Type: Ionized
Formula: C₁₅H₁₉N₂O+

SMILES:

OC(C([NH2+]Cc1ncccc1)C)c1ccccc1

InChI:

InChI=1/C15H18N2O/c1-12(15(18)13-7-3-2-4-8-13)17-11-14-9-5-6-10-16-14/h2-10,12,15,17-18H,11H2,1H3/p+1/t12-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7261 kcal/mol

Physical Properties
Molecular Weight: 243.33 g/mol	logS: -1.88834	SlogP: 1.629	Reactive groups: 0

Topological Properties
Globularity: 0.0648401	Sterimol/B1: 2.0897	Sterimol/B2: 3.11034	Sterimol/B3: 4.07317
Sterimol/B4: 6.10597	Sterimol/L: 16.2616

Surface and Volume Properties
Accessible surface: 501.422	Positive charged surface: 338.955	Negative charged surface: 162.468	Volume: 258.375
Hydrophobic surface: 432.372	Hydrophilic surface: 69.05

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

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:

MMs00407304
ASINEX-ZINC04942906