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MMsINC code: MMs02322591

Type: Ionized
Formula: C₁₅H₁₆NO+

SMILES:

O=C(C([NH3+])Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C15H15NO/c16-14(11-12-7-3-1-4-8-12)15(17)13-9-5-2-6-10-13/h1-10,14H,11,16H2/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1018 kcal/mol

Physical Properties
Molecular Weight: 226.299 g/mol	logS: -3.18613	SlogP: 1.72247	Reactive groups: 0

Topological Properties
Globularity: 0.0689854	Sterimol/B1: 3.02144	Sterimol/B2: 3.34476	Sterimol/B3: 3.52668
Sterimol/B4: 5.33425	Sterimol/L: 14.4793

Surface and Volume Properties
Accessible surface: 464.385	Positive charged surface: 273.485	Negative charged surface: 190.9	Volume: 238.875
Hydrophobic surface: 384.256	Hydrophilic surface: 80.129

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

search links for this molecule:

Parent related molecule:

MMs02322590
NCID-ZINC01690261