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MMsINC code: MMs02263364

Type: Ionized
Formula: C₁₅H₁₈NO+

SMILES:

O(Cc1ccccc1)CC([NH3+])c1ccccc1

InChI:

InChI=1/C15H17NO/c16-15(14-9-5-2-6-10-14)12-17-11-13-7-3-1-4-8-13/h1-10,15H,11-12,16H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7424 kcal/mol

Physical Properties
Molecular Weight: 228.315 g/mol	logS: -2.93595	SlogP: 2.5483	Reactive groups: 0

Topological Properties
Globularity: 0.0647556	Sterimol/B1: 3.10276	Sterimol/B2: 3.74292	Sterimol/B3: 3.90292
Sterimol/B4: 4.24257	Sterimol/L: 16.3102

Surface and Volume Properties
Accessible surface: 502.26	Positive charged surface: 326.375	Negative charged surface: 175.885	Volume: 248.375
Hydrophobic surface: 440.654	Hydrophilic surface: 61.606

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

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:

MMs02263363
NCID-ZINC01613186