MMsINC Database Search


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MMsINC code: MMs03241188

Type: Neutral
Formula: C₂₀H₁₉N₂+

SMILES:

[n+]1(ccc(cc1)CCn1c2c(c3c1cccc3)cccc2)C

InChI:

InChI=1/C20H19N2/c1-21-13-10-16(11-14-21)12-15-22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-11,13-14H,12,15H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3983 kcal/mol

Physical Properties
Molecular Weight: 287.386 g/mol	logS: -3.85632	SlogP: 4.48727	Reactive groups: 0

Topological Properties
Globularity: 0.0189228	Sterimol/B1: 2.46186	Sterimol/B2: 2.98365	Sterimol/B3: 5.96447
Sterimol/B4: 5.96737	Sterimol/L: 15.4362

Surface and Volume Properties
Accessible surface: 550.445	Positive charged surface: 358.23	Negative charged surface: 180.819	Volume: 301.375
Hydrophobic surface: 490.773	Hydrophilic surface: 59.672

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.