MMsINC Database Search


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MMsINC code: MMs02373229

Type: Neutral
Formula: C₂₃H₂₂N₂

SMILES:

N1CC(c2c1cccc2)CCN=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H22N2/c1-3-9-18(10-4-1)23(19-11-5-2-6-12-19)24-16-15-20-17-25-22-14-8-7-13-21(20)22/h1-14,20,25H,15-17H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.602 kcal/mol

Physical Properties
Molecular Weight: 326.443 g/mol	logS: -5.40346	SlogP: 5.1234	Reactive groups: 0

Topological Properties
Globularity: 0.0698884	Sterimol/B1: 2.53933	Sterimol/B2: 2.88976	Sterimol/B3: 4.2688
Sterimol/B4: 9.27017	Sterimol/L: 16.6186

Surface and Volume Properties
Accessible surface: 598.438	Positive charged surface: 372.874	Negative charged surface: 225.565	Volume: 344.75
Hydrophobic surface: 560.907	Hydrophilic surface: 37.531

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.