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MMsINC code: MMs03807058

Type: Ionized
Formula: C₁₆H₁₈NO+

SMILES:

O=C(Cc1ccccc1)C([NH3+])Cc1ccccc1

InChI:

InChI=1/C16H17NO/c17-15(11-13-7-3-1-4-8-13)16(18)12-14-9-5-2-6-10-14/h1-10,15H,11-12,17H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6315 kcal/mol

Physical Properties
Molecular Weight: 240.326 g/mol	logS: -3.2476	SlogP: 1.65134	Reactive groups: 1

Topological Properties
Globularity: 0.064686	Sterimol/B1: 3.012	Sterimol/B2: 3.50257	Sterimol/B3: 4.08653
Sterimol/B4: 4.26985	Sterimol/L: 16.5249

Surface and Volume Properties
Accessible surface: 507.066	Positive charged surface: 308.568	Negative charged surface: 198.497	Volume: 258.5
Hydrophobic surface: 428.786	Hydrophilic surface: 78.28

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:

MMs03807057
PUBCHEM-ZINC06580464