MMsINC Database Search


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MMsINC code: MMs03543476

Type: Neutral
Formula: C₂₁H₁₆N₂

SMILES:

n1c2c(cccc2)c(cc1-c1cc(N)ccc1)-c1ccccc1

InChI:

InChI=1/C21H16N2/c22-17-10-6-9-16(13-17)21-14-19(15-7-2-1-3-8-15)18-11-4-5-12-20(18)23-21/h1-14H,22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.413 kcal/mol

Physical Properties
Molecular Weight: 296.373 g/mol	logS: -6.51586	SlogP: 5.151	Reactive groups: 0

Topological Properties
Globularity: 0.0274334	Sterimol/B1: 2.62714	Sterimol/B2: 3.03916	Sterimol/B3: 3.13111
Sterimol/B4: 9.14882	Sterimol/L: 15.3336

Surface and Volume Properties
Accessible surface: 552.728	Positive charged surface: 299.46	Negative charged surface: 239.049	Volume: 304
Hydrophobic surface: 471.864	Hydrophilic surface: 80.864

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.