MMsINC Database Search


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MMsINC code: MMs00003480

Type: Neutral
Formula: C₁₆H₂₀N₂

SMILES:

Nc1c(cc(cc1C)-c1cc(C)c(N)c(c1)C)C

InChI:

InChI=1/C16H20N2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8H,17-18H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0135 kcal/mol

Physical Properties
Molecular Weight: 240.35 g/mol	logS: -3.8949	SlogP: 3.75168	Reactive groups: 0

Topological Properties
Globularity: 0.0138159	Sterimol/B1: 2.24526	Sterimol/B2: 2.51141	Sterimol/B3: 2.512
Sterimol/B4: 7.26299	Sterimol/L: 13.707

Surface and Volume Properties
Accessible surface: 489.565	Positive charged surface: 303.399	Negative charged surface: 174.982	Volume: 261.125
Hydrophobic surface: 406.112	Hydrophilic surface: 83.453

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.