MMsINC Database Search


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MMsINC code: MMs03151862

Type: Ionized
Formula: C₁₆H₂₀N+

SMILES:

[NH2+](Cc1ccccc1)C(Cc1ccccc1)C

InChI:

InChI=1/C16H19N/c1-14(12-15-8-4-2-5-9-15)17-13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0858 kcal/mol

Physical Properties
Molecular Weight: 226.343 g/mol	logS: -3.25757	SlogP: 2.64757	Reactive groups: 0

Topological Properties
Globularity: 0.157064	Sterimol/B1: 2.06758	Sterimol/B2: 3.3975	Sterimol/B3: 3.90855
Sterimol/B4: 8.73587	Sterimol/L: 12.1104

Surface and Volume Properties
Accessible surface: 493.91	Positive charged surface: 312.785	Negative charged surface: 181.124	Volume: 258.5
Hydrophobic surface: 463.467	Hydrophilic surface: 30.443

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

search links for this molecule:

Parent related molecule:

MMs03151861
PUBCHEM-ZINC04673260