MMsINC Database Search


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MMsINC code: MMs02335432

Type: Neutral
Formula: C₁₄H₁₃N₂+

SMILES:

[n+]1(c2c(cc(c3c2nccc3)C)ccc1)C

InChI:

InChI=1/C14H13N2/c1-10-9-11-5-4-8-16(2)14(11)13-12(10)6-3-7-15-13/h3-9H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1145 kcal/mol

Physical Properties
Molecular Weight: 209.272 g/mol	logS: -2.9055	SlogP: 2.88012	Reactive groups: 0

Topological Properties
Globularity: 0.0175862	Sterimol/B1: 2.50156	Sterimol/B2: 2.51275	Sterimol/B3: 2.63047
Sterimol/B4: 7.43423	Sterimol/L: 10.8459

Surface and Volume Properties
Accessible surface: 404.858	Positive charged surface: 286.39	Negative charged surface: 108.594	Volume: 215.875
Hydrophobic surface: 355.399	Hydrophilic surface: 49.459

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.