MMsINC Database Search


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MMsINC code: MMs00748966

Type: Neutral
Formula: C₂₁H₁₆N₂

SMILES:

n1c2c(nc(c1-c1ccc(cc1)C)-c1ccccc1)cccc2

InChI:

InChI=1/C21H16N2/c1-15-11-13-17(14-12-15)21-20(16-7-3-2-4-8-16)22-18-9-5-6-10-19(18)23-21/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.892 kcal/mol

Physical Properties
Molecular Weight: 296.373 g/mol	logS: -5.94836	SlogP: 5.27222	Reactive groups: 0

Topological Properties
Globularity: 0.0540657	Sterimol/B1: 2.62112	Sterimol/B2: 2.74873	Sterimol/B3: 3.57224
Sterimol/B4: 8.55986	Sterimol/L: 14.965

Surface and Volume Properties
Accessible surface: 541.261	Positive charged surface: 315.762	Negative charged surface: 221.074	Volume: 304
Hydrophobic surface: 502.596	Hydrophilic surface: 38.665

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.