MMsINC Database Search


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MMsINC code: MMs03349036

Type: Neutral
Formula: C₁₇H₁₅N₂+

SMILES:

[n+]12cc(ccc1c1[nH]c3c(c1cc2)cccc3)CC

InChI:

InChI=1/C17H14N2/c1-2-12-7-8-16-17-14(9-10-19(16)11-12)13-5-3-4-6-15(13)18-17/h3-11H,2H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8451 kcal/mol

Physical Properties
Molecular Weight: 247.321 g/mol	logS: -4.24233	SlogP: 3.62217	Reactive groups: 0

Topological Properties
Globularity: 0.0193968	Sterimol/B1: 2.03036	Sterimol/B2: 3.43679	Sterimol/B3: 4.03236
Sterimol/B4: 4.55747	Sterimol/L: 15.8251

Surface and Volume Properties
Accessible surface: 478.1	Positive charged surface: 293.833	Negative charged surface: 174.168	Volume: 253.375
Hydrophobic surface: 402.642	Hydrophilic surface: 75.458

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.