MMsINC Database Search


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MMsINC code: MMs03546890

Type: Neutral
Formula: C₁₉H₁₄N₂

SMILES:

n1c2CCCc3nc4c(c(c23)c2c1cccc2)cccc4

InChI:

InChI=1/C19H14N2/c1-3-8-14-12(6-1)18-13-7-2-4-9-15(13)21-17-11-5-10-16(20-14)19(17)18/h1-4,6-9H,5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.988 kcal/mol

Physical Properties
Molecular Weight: 270.335 g/mol	logS: -5.16635	SlogP: 4.42484	Reactive groups: 0

Topological Properties
Globularity: 0.0346872	Sterimol/B1: 2.69181	Sterimol/B2: 3.13124	Sterimol/B3: 3.57558
Sterimol/B4: 8.93329	Sterimol/L: 11.9748

Surface and Volume Properties
Accessible surface: 476.487	Positive charged surface: 282.346	Negative charged surface: 174.153	Volume: 264.875
Hydrophobic surface: 442.544	Hydrophilic surface: 33.943

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