MMsINC Database Search


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MMsINC code: MMs01781818

Type: Neutral
Formula: C₁₇H₁₅N₂+

SMILES:

[N+]1(=Cc2n(-c3c1cccc3)cc1cc(ccc12)C)C

InChI:

InChI=1/C17H15N2/c1-12-7-8-14-13(9-12)10-19-16-6-4-3-5-15(16)18(2)11-17(14)19/h3-11H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0923 kcal/mol

Physical Properties
Molecular Weight: 247.321 g/mol	logS: -4.19955	SlogP: 3.64522	Reactive groups: 0

Topological Properties
Globularity: 0.00762376	Sterimol/B1: 2.378	Sterimol/B2: 2.51232	Sterimol/B3: 4.46785
Sterimol/B4: 5.45328	Sterimol/L: 14.686

Surface and Volume Properties
Accessible surface: 476.292	Positive charged surface: 288.794	Negative charged surface: 176.544	Volume: 255.375
Hydrophobic surface: 427.913	Hydrophilic surface: 48.379

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