MMsINC Database Search


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MMsINC code: MMs00883294

Type: Ionized
Formula: C₁₅H₁₉N₂O+

SMILES:

O(C)c1ccc(cc1)CC[NH2+]Cc1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.331 kcal/mol

Physical Properties
Molecular Weight: 243.33 g/mol	logS: -1.7226	SlogP: 1.66267	Reactive groups: 0

Topological Properties
Globularity: 0.0311208	Sterimol/B1: 2.60045	Sterimol/B2: 3.194	Sterimol/B3: 3.73507
Sterimol/B4: 4.57402	Sterimol/L: 17.9698

Surface and Volume Properties
Accessible surface: 525.775	Positive charged surface: 401.304	Negative charged surface: 124.471	Volume: 261.75
Hydrophobic surface: 467.404	Hydrophilic surface: 58.371

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:

MMs00883293
CHEMDIV-ZINC02573299