MMsINC Database Search


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MMsINC code: MMs03541091

Type: Neutral
Formula: C₂₀H₁₃N

SMILES:

Nc1c2c3c(c4c5c(c3ccc2)cccc5ccc4)cc1

InChI:

InChI=1/C20H13N/c21-18-11-10-16-14-7-2-5-12-4-1-6-13(19(12)14)15-8-3-9-17(18)20(15)16/h1-11H,21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.995 kcal/mol

Physical Properties
Molecular Weight: 267.331 g/mol	logS: -8.06878	SlogP: 5.3194	Reactive groups: 0

Topological Properties
Globularity: 2.55586e-07	Sterimol/B1: 2.0977	Sterimol/B2: 2.10046	Sterimol/B3: 2.96871
Sterimol/B4: 7.2451	Sterimol/L: 13.1604

Surface and Volume Properties
Accessible surface: 459.438	Positive charged surface: 216.041	Negative charged surface: 199.113	Volume: 268.125
Hydrophobic surface: 408.558	Hydrophilic surface: 50.88

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.