MMsINC Database Search


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MMsINC code: MMs01682016

Type: Neutral
Formula: C₂₂H₂₃N₂+

SMILES:

[n+]1(cc(ccc1)C)CCCCn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C22H23N2/c1-18-9-8-15-23(17-18)14-6-7-16-24-21-12-4-2-10-19(21)20-11-3-5-13-22(20)24/h2-5,8-13,15,17H,6-7,14,16H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.132 kcal/mol

Physical Properties
Molecular Weight: 315.44 g/mol	logS: -4.3853	SlogP: 5.40362	Reactive groups: 0

Topological Properties
Globularity: 0.0256204	Sterimol/B1: 2.93033	Sterimol/B2: 3.27949	Sterimol/B3: 4.30145
Sterimol/B4: 7.59738	Sterimol/L: 16.7736

Surface and Volume Properties
Accessible surface: 613.84	Positive charged surface: 388.147	Negative charged surface: 213.995	Volume: 340.875
Hydrophobic surface: 584.299	Hydrophilic surface: 29.541

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.