MMsINC Database Search


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MMsINC code: MMs02747403

Type: Neutral
Formula: C₂₁H₁₈N₂

SMILES:

n1c2c(ccc3c2cccc3)c(Nc2ccccc2C)cc1C

InChI:

InChI=1/C21H18N2/c1-14-7-3-6-10-19(14)23-20-13-15(2)22-21-17-9-5-4-8-16(17)11-12-18(20)21/h3-13H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.092 kcal/mol

Physical Properties
Molecular Weight: 298.389 g/mol	logS: -5.94548	SlogP: 5.74844	Reactive groups: 0

Topological Properties
Globularity: 0.0539872	Sterimol/B1: 2.3061	Sterimol/B2: 2.48851	Sterimol/B3: 4.5521
Sterimol/B4: 8.14563	Sterimol/L: 15.7548

Surface and Volume Properties
Accessible surface: 550.522	Positive charged surface: 310.794	Negative charged surface: 223.402	Volume: 306.375
Hydrophobic surface: 534.386	Hydrophilic surface: 16.136

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.