MMsINC Database Search


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MMsINC code: MMs03218392

Type: Neutral
Formula: C₂₀H₁₃N

SMILES:

Nc1c2c3c4c(c5c(cc4ccc3cc1)cccc5)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.655 kcal/mol

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

Topological Properties
Globularity: 9.9185e-08	Sterimol/B1: 2.09732	Sterimol/B2: 2.09888	Sterimol/B3: 4.24848
Sterimol/B4: 5.7174	Sterimol/L: 14.2973

Surface and Volume Properties
Accessible surface: 471.057	Positive charged surface: 224.993	Negative charged surface: 201.779	Volume: 264.75
Hydrophobic surface: 418.94	Hydrophilic surface: 52.117

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.