MMsINC Database Search


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MMsINC code: MMs02819362

Type: Neutral
Formula: C₁₇H₁₅N₂+

SMILES:

[n+]1(ccc(cc1)\C=C\c1c2c(ncc1)cccc2)C

InChI:

InChI=1/C17H15N2/c1-19-12-9-14(10-13-19)6-7-15-8-11-18-17-5-3-2-4-16(15)17/h2-13H,1H3/q+1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8559 kcal/mol

Physical Properties
Molecular Weight: 247.321 g/mol	logS: -3.45908	SlogP: 3.5889	Reactive groups: 0

Topological Properties
Globularity: 0.00299174	Sterimol/B1: 2.10466	Sterimol/B2: 2.51321	Sterimol/B3: 3.98229
Sterimol/B4: 6.02803	Sterimol/L: 15.9172

Surface and Volume Properties
Accessible surface: 497.717	Positive charged surface: 335.617	Negative charged surface: 157.064	Volume: 261.375
Hydrophobic surface: 417.342	Hydrophilic surface: 80.375

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.