MMsINC Database Search


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MMsINC code: MMs02856902

Type: Neutral
Formula: C₂₀H₁₃N

SMILES:

Nc1c2c3c4c(c1)cc1c(c4ccc3ccc2)cccc1

InChI:

InChI=1/C20H13N/c21-18-11-14-10-13-4-1-2-6-15(13)16-9-8-12-5-3-7-17(18)19(12)20(14)16/h1-11H,21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.805 kcal/mol

Physical Properties
Molecular Weight: 267.331 g/mol	logS: -8.06878	SlogP: 5.3194	Reactive groups: 0

Topological Properties
Globularity: 8.23956e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09995	Sterimol/B3: 4.47013
Sterimol/B4: 5.90184	Sterimol/L: 13.9587

Surface and Volume Properties
Accessible surface: 471.09	Positive charged surface: 224.423	Negative charged surface: 202.382	Volume: 268.875
Hydrophobic surface: 418.97	Hydrophilic surface: 52.12

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.