MMsINC Database Search


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MMsINC code: MMs03300259

Type: Neutral
Formula: C₂₂H₁₈N₂

SMILES:

n1ccn(c1)C(c1cc(ccc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H18N2/c1-3-8-18(9-4-1)20-12-7-13-21(16-20)22(24-15-14-23-17-24)19-10-5-2-6-11-19/h1-17,22H/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.778 kcal/mol

Physical Properties
Molecular Weight: 310.4 g/mol	logS: -5.84529	SlogP: 5.2833	Reactive groups: 0

Topological Properties
Globularity: 0.297274	Sterimol/B1: 4.22381	Sterimol/B2: 4.92067	Sterimol/B3: 4.99484
Sterimol/B4: 6.19757	Sterimol/L: 13.7727

Surface and Volume Properties
Accessible surface: 552.917	Positive charged surface: 306.676	Negative charged surface: 237.645	Volume: 321.25
Hydrophobic surface: 515.474	Hydrophilic surface: 37.443

Pharmacophoric Properties
Hydrogen bond donors: 0	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.