MMsINC Database Search


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MMsINC code: MMs03452309

Type: Neutral
Formula: C₁₉H₁₄N₂

SMILES:

n1c2c(cccc2-c2ccccc2)c(N)c2c1cccc2

InChI:

InChI=1/C19H14N2/c20-18-15-9-4-5-12-17(15)21-19-14(10-6-11-16(18)19)13-7-2-1-3-8-13/h1-12H,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.113 kcal/mol

Physical Properties
Molecular Weight: 270.335 g/mol	logS: -5.96736	SlogP: 4.6372	Reactive groups: 0

Topological Properties
Globularity: 0.0396581	Sterimol/B1: 3.03704	Sterimol/B2: 3.099	Sterimol/B3: 3.95559
Sterimol/B4: 7.53299	Sterimol/L: 13.4652

Surface and Volume Properties
Accessible surface: 495.592	Positive charged surface: 267.519	Negative charged surface: 213.154	Volume: 272.875
Hydrophobic surface: 436.566	Hydrophilic surface: 59.026

Pharmacophoric Properties
Hydrogen bond donors: 1	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.