MMsINC Database Search


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MMsINC code: MMs03216871

Type: Neutral
Formula: C₁₅H₁₅N₂+

SMILES:

[n+]1(c2c(ccc3c2nccc3C)c(cc1)C)C

InChI:

InChI=1/C15H15N2/c1-10-6-8-16-14-12(10)4-5-13-11(2)7-9-17(3)15(13)14/h4-9H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5326 kcal/mol

Physical Properties
Molecular Weight: 223.299 g/mol	logS: -3.37942	SlogP: 3.18854	Reactive groups: 0

Topological Properties
Globularity: 0.0192952	Sterimol/B1: 2.5128	Sterimol/B2: 2.51381	Sterimol/B3: 2.72273
Sterimol/B4: 6.85727	Sterimol/L: 12.1947

Surface and Volume Properties
Accessible surface: 427.757	Positive charged surface: 306.556	Negative charged surface: 111.377	Volume: 232.625
Hydrophobic surface: 378.353	Hydrophilic surface: 49.404

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.