MMsINC Database Search


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MMsINC code: MMs00159318

Type: Neutral
Formula: C₂₀H₂₂N₃+

SMILES:

[N+](Cc1c2c([nH]c1)cccc2)(Cc1c2c([nH]c1)cccc2)(C)C

InChI:

InChI=1/C20H22N3/c1-23(2,13-15-11-21-19-9-5-3-7-17(15)19)14-16-12-22-20-10-6-4-8-18(16)20/h3-12,21-22H,13-14H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2858 kcal/mol

Physical Properties
Molecular Weight: 304.417 g/mol	logS: -3.47365	SlogP: 4.9586	Reactive groups: 0

Topological Properties
Globularity: 0.110252	Sterimol/B1: 3.42644	Sterimol/B2: 3.43305	Sterimol/B3: 3.81117
Sterimol/B4: 5.64969	Sterimol/L: 15.2616

Surface and Volume Properties
Accessible surface: 536.258	Positive charged surface: 345.586	Negative charged surface: 185.393	Volume: 312.875
Hydrophobic surface: 420.077	Hydrophilic surface: 116.181

Pharmacophoric Properties
Hydrogen bond donors: 2	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.