MMsINC Database Search


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MMsINC code: MMs03092736

Type: Neutral
Formula: C₁₈H₁₃N

SMILES:

n1c2c(c3c(cc2)cccc3)c(c2c1cccc2)C

InChI:

InChI=1/C18H13N/c1-12-14-7-4-5-9-16(14)19-17-11-10-13-6-2-3-8-15(13)18(12)17/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.585 kcal/mol

Physical Properties
Molecular Weight: 243.309 g/mol	logS: -6.1719	SlogP: 4.84962	Reactive groups: 0

Topological Properties
Globularity: 0.0212276	Sterimol/B1: 2.11774	Sterimol/B2: 2.55675	Sterimol/B3: 3.17054
Sterimol/B4: 7.33752	Sterimol/L: 14.172

Surface and Volume Properties
Accessible surface: 451.523	Positive charged surface: 236.143	Negative charged surface: 196.63	Volume: 247.25
Hydrophobic surface: 426.565	Hydrophilic surface: 24.958

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.