MMsINC Database Search


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MMsINC code: MMs00386810

Type: Neutral
Formula: C₂₀H₁₅N

SMILES:

Nc1cc2C3c4c(C(c2cc1)c1c3cccc1)cccc4

InChI:

InChI=1/C20H15N/c21-12-9-10-17-18(11-12)20-15-7-3-1-5-13(15)19(17)14-6-2-4-8-16(14)20/h1-11,19-20H,21H2/t19-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.104 kcal/mol

Physical Properties
Molecular Weight: 269.347 g/mol	logS: -5.33244	SlogP: 4.256	Reactive groups: 0

Topological Properties
Globularity: 0.389212	Sterimol/B1: 2.29898	Sterimol/B2: 3.83283	Sterimol/B3: 4.55037
Sterimol/B4: 8.80667	Sterimol/L: 11.2472

Surface and Volume Properties
Accessible surface: 500.441	Positive charged surface: 287.978	Negative charged surface: 212.462	Volume: 270.875
Hydrophobic surface: 439.528	Hydrophilic surface: 60.913

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.