MMsINC Database Search


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MMsINC code: MMs03212024

Type: Neutral
Formula: C₂₁H₁₉N₂+

SMILES:

[n+]1(c2c(c3c(cc(N)cc3)c1-c1ccccc1)cccc2)CC

InChI:

InChI=1/C21H19N2/c1-2-23-20-11-7-6-10-18(20)17-13-12-16(22)14-19(17)21(23)15-8-4-3-5-9-15/h3-14H,2,22H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.881 kcal/mol

Physical Properties
Molecular Weight: 299.397 g/mol	logS: -6.16419	SlogP: 4.816	Reactive groups: 0

Topological Properties
Globularity: 0.0902684	Sterimol/B1: 2.08635	Sterimol/B2: 2.49456	Sterimol/B3: 4.76667
Sterimol/B4: 9.98764	Sterimol/L: 14.2291

Surface and Volume Properties
Accessible surface: 533.742	Positive charged surface: 318.071	Negative charged surface: 200.631	Volume: 308.25
Hydrophobic surface: 438.418	Hydrophilic surface: 95.324

Pharmacophoric Properties
Hydrogen bond donors: 1	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.