MMsINC Database Search


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MMsINC code: MMs02272412

Type: Neutral
Formula: C₁₉H₁₉N₂+

SMILES:

[n+]1(cc2c(cc1)c(c1[nH]c3c(c1c2C)cc(cc3)C)C)C

InChI:

InChI=1/C19H18N2/c1-11-5-6-17-15(9-11)18-12(2)16-10-21(4)8-7-14(16)13(3)19(18)20-17/h5-10H,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7086 kcal/mol

Physical Properties
Molecular Weight: 275.375 g/mol	logS: -5.11913	SlogP: 4.58326	Reactive groups: 0

Topological Properties
Globularity: 0.0126831	Sterimol/B1: 2.10441	Sterimol/B2: 2.51228	Sterimol/B3: 2.54391
Sterimol/B4: 7.26528	Sterimol/L: 15.1585

Surface and Volume Properties
Accessible surface: 515.253	Positive charged surface: 340.907	Negative charged surface: 151.56	Volume: 287.75
Hydrophobic surface: 446.455	Hydrophilic surface: 68.798

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.