MMsINC Database Search


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MMsINC code: MMs01075016

Type: Neutral
Formula: C₁₈H₁₄N₂

SMILES:

n1c2c(ccc1C=1Cc3c(NC=1)cccc3)cccc2

InChI:

InChI=1/C18H14N2/c1-4-8-17-13(5-1)9-10-18(20-17)15-11-14-6-2-3-7-16(14)19-12-15/h1-10,12,19H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6051 kcal/mol

Physical Properties
Molecular Weight: 258.324 g/mol	logS: -4.15673	SlogP: 4.24387	Reactive groups: 0

Topological Properties
Globularity: 0.00866919	Sterimol/B1: 2.28142	Sterimol/B2: 3.11882	Sterimol/B3: 3.60857
Sterimol/B4: 4.88523	Sterimol/L: 16.2204

Surface and Volume Properties
Accessible surface: 496.603	Positive charged surface: 276.379	Negative charged surface: 214.688	Volume: 260.375
Hydrophobic surface: 455.323	Hydrophilic surface: 41.28

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.