MMsINC Database Search


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MMsINC code: MMs00233405

Type: Neutral
Formula: C₂₀H₂₂N₂

SMILES:

n12c3C(=NC=C1)CCCc3c1cc(ccc12)C1CCCCC1

InChI:

InChI=1/C20H22N2/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18/h9-14H,1-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4446 kcal/mol

Physical Properties
Molecular Weight: 290.41 g/mol	logS: -5.52509	SlogP: 5.25617	Reactive groups: 0

Topological Properties
Globularity: 0.0557627	Sterimol/B1: 3.57221	Sterimol/B2: 3.59209	Sterimol/B3: 3.68966
Sterimol/B4: 6.20764	Sterimol/L: 15.7335

Surface and Volume Properties
Accessible surface: 532.632	Positive charged surface: 385.688	Negative charged surface: 141.409	Volume: 299.875
Hydrophobic surface: 504.416	Hydrophilic surface: 28.216

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.