MMsINC Database Search


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MMsINC code: MMs00227381

Type: Neutral
Formula: C₂₁H₁₇N

SMILES:

n1(c2c(cccc2)c(C)c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H17N/c1-16-19-14-8-9-15-20(19)22(18-12-6-3-7-13-18)21(16)17-10-4-2-5-11-17/h2-15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8002 kcal/mol

Physical Properties
Molecular Weight: 283.374 g/mol	logS: -5.9483	SlogP: 5.60592	Reactive groups: 0

Topological Properties
Globularity: 0.124492	Sterimol/B1: 1.969	Sterimol/B2: 3.08412	Sterimol/B3: 3.94445
Sterimol/B4: 9.52391	Sterimol/L: 13.7609

Surface and Volume Properties
Accessible surface: 523.349	Positive charged surface: 295.767	Negative charged surface: 221.939	Volume: 300.5
Hydrophobic surface: 521.648	Hydrophilic surface: 1.701

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.