MMsINC Database Search


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MMsINC code: MMs03218441

Type: Neutral
Formula: C₁₈H₁₃N

SMILES:

Nc1c2c(c3c(c4c(cc3)cccc4)cc2)ccc1

InChI:

InChI=1/C18H13N/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18/h1-11H,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0205 kcal/mol

Physical Properties
Molecular Weight: 243.309 g/mol	logS: -6.7394	SlogP: 4.7284	Reactive groups: 0

Topological Properties
Globularity: 2.00846e-07	Sterimol/B1: 2.09817	Sterimol/B2: 2.10109	Sterimol/B3: 3.96799
Sterimol/B4: 4.70982	Sterimol/L: 14.3101

Surface and Volume Properties
Accessible surface: 455.833	Positive charged surface: 219.612	Negative charged surface: 203.007	Volume: 247.625
Hydrophobic surface: 402.743	Hydrophilic surface: 53.09

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.