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MMsINC code: MMs02304375

Type: Ionized
Formula: C₁₅H₁₈NO+

SMILES:

O(C)c1ccccc1CC([NH3+])c1ccccc1

InChI:

InChI=1/C15H17NO/c1-17-15-10-6-5-9-13(15)11-14(16)12-7-3-2-4-8-12/h2-10,14H,11,16H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.421 kcal/mol

Physical Properties
Molecular Weight: 228.315 g/mol	logS: -2.90516	SlogP: 2.31637	Reactive groups: 0

Topological Properties
Globularity: 0.074125	Sterimol/B1: 2.32997	Sterimol/B2: 2.80518	Sterimol/B3: 4.01106
Sterimol/B4: 7.37883	Sterimol/L: 14.3893

Surface and Volume Properties
Accessible surface: 474.578	Positive charged surface: 328.064	Negative charged surface: 146.514	Volume: 248
Hydrophobic surface: 423.159	Hydrophilic surface: 51.419

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:

MMs02304374
NCID-ZINC01668277