MMsINC Database Search


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MMsINC code: MMs02869830

Type: Neutral
Formula: C₂₂H₂₂N₂

SMILES:

N(=C(\N)/C(Cc1ccccc1)c1ccccc1)/Cc1ccccc1

InChI:

InChI=1/C22H22N2/c23-22(24-17-19-12-6-2-7-13-19)21(20-14-8-3-9-15-20)16-18-10-4-1-5-11-18/h1-15,21H,16-17H2,(H2,23,24)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6464 kcal/mol

Physical Properties
Molecular Weight: 314.432 g/mol	logS: -5.26507	SlogP: 4.83667	Reactive groups: 0

Topological Properties
Globularity: 0.114018	Sterimol/B1: 3.672	Sterimol/B2: 4.02623	Sterimol/B3: 5.01126
Sterimol/B4: 5.66463	Sterimol/L: 16.0873

Surface and Volume Properties
Accessible surface: 583.398	Positive charged surface: 367.441	Negative charged surface: 215.957	Volume: 335.5
Hydrophobic surface: 529.926	Hydrophilic surface: 53.472

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.