MMsINC Database Search


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MMsINC code: MMs02759640

Type: Neutral
Formula: C₂₀H₂₀N+

SMILES:

[n+]1(cc(ccc1)-c1ccccc1)Cc1ccc(cc1C)C

InChI:

InChI=1/C20H20N/c1-16-10-11-19(17(2)13-16)14-21-12-6-9-20(15-21)18-7-4-3-5-8-18/h3-13,15H,14H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.814 kcal/mol

Physical Properties
Molecular Weight: 274.387 g/mol	logS: -5.13848	SlogP: 4.57264	Reactive groups: 0

Topological Properties
Globularity: 0.098284	Sterimol/B1: 2.41027	Sterimol/B2: 2.41458	Sterimol/B3: 5.32778
Sterimol/B4: 7.79197	Sterimol/L: 14.8469

Surface and Volume Properties
Accessible surface: 533.802	Positive charged surface: 307.023	Negative charged surface: 216.946	Volume: 299.25
Hydrophobic surface: 506.109	Hydrophilic surface: 27.693

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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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Ions/Tautomers related molecules: no related molecules available.