MMsINC Database Search


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MMsINC code: MMs02225935

Type: Neutral
Formula: C₁₅H₁₃N₂+

SMILES:

[n+]1(Nc2ccccc2)cc2c(cccc2)cc1

InChI:

InChI=1/C15H13N2/c1-2-8-15(9-3-1)16-17-11-10-13-6-4-5-7-14(13)12-17/h1-12,16H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8554 kcal/mol

Physical Properties
Molecular Weight: 221.283 g/mol	logS: -3.39539	SlogP: 3.0025	Reactive groups: 0

Topological Properties
Globularity: 0.0525967	Sterimol/B1: 2.85009	Sterimol/B2: 3.16471	Sterimol/B3: 3.31527
Sterimol/B4: 5.93232	Sterimol/L: 13.8936

Surface and Volume Properties
Accessible surface: 441.313	Positive charged surface: 263.785	Negative charged surface: 166.419	Volume: 228
Hydrophobic surface: 396.156	Hydrophilic surface: 45.157

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.