MMsINC Database Search


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MMsINC code: MMs03418289

Type: Neutral
Formula: C₁₅H₁₄N₂

SMILES:

n1c2c(cccc2)c(NCC)c2c1cccc2

InChI:

InChI=1/C15H14N2/c1-2-16-15-11-7-3-5-9-13(11)17-14-10-6-4-8-12(14)15/h3-10H,2H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.693 kcal/mol

Physical Properties
Molecular Weight: 222.291 g/mol	logS: -3.94377	SlogP: 3.8198	Reactive groups: 0

Topological Properties
Globularity: 0.0467569	Sterimol/B1: 2.05771	Sterimol/B2: 2.50863	Sterimol/B3: 2.86839
Sterimol/B4: 9.17096	Sterimol/L: 12.1979

Surface and Volume Properties
Accessible surface: 440.944	Positive charged surface: 263.067	Negative charged surface: 168.639	Volume: 228.875
Hydrophobic surface: 372.278	Hydrophilic surface: 68.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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.