MMsINC Database Search


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MMsINC code: MMs03217766

Type: Neutral
Formula: C₂₁H₁₅N

SMILES:

n1c2c3c(ccc2ccc1\C=C\c1ccccc1)cccc3

InChI:

InChI=1/C21H15N/c1-2-6-16(7-3-1)10-14-19-15-13-18-12-11-17-8-4-5-9-20(17)21(18)22-19/h1-15H/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3136 kcal/mol

Physical Properties
Molecular Weight: 281.358 g/mol	logS: -6.2515	SlogP: 5.5584	Reactive groups: 0

Topological Properties
Globularity: 8.57881e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09996	Sterimol/B3: 4.64655
Sterimol/B4: 6.25072	Sterimol/L: 16.5564

Surface and Volume Properties
Accessible surface: 546.304	Positive charged surface: 263.138	Negative charged surface: 266.559	Volume: 294.875
Hydrophobic surface: 528.088	Hydrophilic surface: 18.216

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

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Ions/Tautomers related molecules: no related molecules available.