MMsINC Database Search


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MMsINC code: MMs02273536

Type: Neutral
Formula: C₁₅H₁₇N₂+

SMILES:

[NH3+]CCc1ccc2c([nH]c3c2cccc3)c1C

InChI:

InChI=1/C15H16N2/c1-10-11(8-9-16)6-7-13-12-4-2-3-5-14(12)17-15(10)13/h2-7,17H,8-9,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8185 kcal/mol

Physical Properties
Molecular Weight: 225.315 g/mol	logS: -3.38393	SlogP: 2.41389	Reactive groups: 0

Topological Properties
Globularity: 0.0337137	Sterimol/B1: 2.24529	Sterimol/B2: 2.47465	Sterimol/B3: 3.26381
Sterimol/B4: 6.50956	Sterimol/L: 14.8913

Surface and Volume Properties
Accessible surface: 460.893	Positive charged surface: 299.015	Negative charged surface: 150.804	Volume: 241.875
Hydrophobic surface: 365.221	Hydrophilic surface: 95.672

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02273537
NCID-ZINC01627302