MMsINC Database Search


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MMsINC code: MMs03524203

Type: Neutral
Formula: C₁₅H₁₄N₂

SMILES:

n1c2c(cc(cc2)C)c(N)c2cc(ccc12)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1747 kcal/mol

Physical Properties
Molecular Weight: 222.291 g/mol	logS: -4.48882	SlogP: 3.58704	Reactive groups: 0

Topological Properties
Globularity: 0.00880348	Sterimol/B1: 2.10286	Sterimol/B2: 2.51207	Sterimol/B3: 3.41137
Sterimol/B4: 5.34085	Sterimol/L: 14.3017

Surface and Volume Properties
Accessible surface: 444.091	Positive charged surface: 260.495	Negative charged surface: 172.975	Volume: 227.5
Hydrophobic surface: 374.037	Hydrophilic surface: 70.054

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.