MMsINC Database Search


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MMsINC code: MMs02424269

Type: Neutral
Formula: C₁₅H₁₄N₂+2

SMILES:

[n+]12CCC[n+]3c4c(ccc(c14)ccc2)ccc3

InChI:

InChI=1/C15H14N2/c1-4-12-6-7-13-5-2-9-17-11-3-10-16(8-1)14(12)15(13)17/h1-2,4-9H,3,10-11H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.401 kcal/mol

Physical Properties
Molecular Weight: 222.291 g/mol	logS: -2.65181	SlogP: 2.5045	Reactive groups: 0

Topological Properties
Globularity: 0.037202	Sterimol/B1: 2.7645	Sterimol/B2: 2.99266	Sterimol/B3: 4.6271
Sterimol/B4: 5.73416	Sterimol/L: 12.2224

Surface and Volume Properties
Accessible surface: 407.666	Positive charged surface: 285.9	Negative charged surface: 111.944	Volume: 220.75
Hydrophobic surface: 353.427	Hydrophilic surface: 54.239

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.