MMsINC Database Search


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MMsINC code: MMs02472849

Type: Neutral
Formula: C₂₁H₁₈N₂

SMILES:

n1c(cc(cc1\N=C/c1ccccc1)C)\C=C/c1ccccc1

InChI:

InChI=1/C21H18N2/c1-17-14-20(13-12-18-8-4-2-5-9-18)23-21(15-17)22-16-19-10-6-3-7-11-19/h2-16H,1H3/b13-12-,22-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.557 kcal/mol

Physical Properties
Molecular Weight: 298.389 g/mol	logS: -5.23686	SlogP: 5.31102	Reactive groups: 0

Topological Properties
Globularity: 0.354944	Sterimol/B1: 1.969	Sterimol/B2: 4.46652	Sterimol/B3: 4.87539
Sterimol/B4: 9.4621	Sterimol/L: 12.2344

Surface and Volume Properties
Accessible surface: 541.211	Positive charged surface: 338.608	Negative charged surface: 202.603	Volume: 313.5
Hydrophobic surface: 512.108	Hydrophilic surface: 29.103

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.