MMsINC Database Search


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MMsINC code: MMs00020703

Type: Neutral
Formula: C₁₈H₁₆N₂

SMILES:

Nc1ccc(cc1)-c1ccc(cc1)-c1ccc(N)cc1

InChI:

InChI=1/C18H16N2/c19-17-9-5-15(6-10-17)13-1-2-14(4-3-13)16-7-11-18(20)12-8-16/h1-12H,19-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.253 kcal/mol

Physical Properties
Molecular Weight: 260.34 g/mol	logS: -5.6794	SlogP: 4.185	Reactive groups: 0

Topological Properties
Globularity: 4.80784e-07	Sterimol/B1: 2.10275	Sterimol/B2: 2.10284	Sterimol/B3: 2.42013
Sterimol/B4: 4.8368	Sterimol/L: 17.9595

Surface and Volume Properties
Accessible surface: 510.001	Positive charged surface: 273.018	Negative charged surface: 214.841	Volume: 272.875
Hydrophobic surface: 385.421	Hydrophilic surface: 124.58

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.