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MMsINC code: MMs02983155

Type: Ionized
Formula: C₁₅H₁₈N+

SMILES:

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

InChI:

InChI=1/C15H17N/c1-15(16,14-10-6-3-7-11-14)12-13-8-4-2-5-9-13/h2-11H,12,16H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1645 kcal/mol

Physical Properties
Molecular Weight: 212.316 g/mol	logS: -3.18199	SlogP: 2.69787	Reactive groups: 0

Topological Properties
Globularity: 0.112769	Sterimol/B1: 2.33357	Sterimol/B2: 2.44311	Sterimol/B3: 4.45034
Sterimol/B4: 5.02298	Sterimol/L: 14.4221

Surface and Volume Properties
Accessible surface: 446.862	Positive charged surface: 278.708	Negative charged surface: 168.154	Volume: 241.625
Hydrophobic surface: 395.816	Hydrophilic surface: 51.046

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02983154
PUBCHEM-ZINC03031437