MMsINC Database Search


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MMsINC code: MMs02251896

Type: Neutral
Formula: C₂₀H₁₃N

SMILES:

n12c(C=CC=C1)cc1c3c(c4c(cc3)cccc4)ccc12

InChI:

InChI=1/C20H13N/c1-2-7-16-14(5-1)8-9-18-17(16)10-11-20-19(18)13-15-6-3-4-12-21(15)20/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4885 kcal/mol

Physical Properties
Molecular Weight: 267.331 g/mol	logS: -6.37826	SlogP: 5.4452	Reactive groups: 0

Topological Properties
Globularity: 6.74021e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.10019	Sterimol/B3: 4.16105
Sterimol/B4: 4.63236	Sterimol/L: 16.0923

Surface and Volume Properties
Accessible surface: 484.943	Positive charged surface: 215.634	Negative charged surface: 241.603	Volume: 272.375
Hydrophobic surface: 484.943	Hydrophilic surface: 0

Pharmacophoric Properties
Hydrogen bond donors: 0	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.