MMsINC Database Search


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MMsINC code: MMs00233521

Type: Neutral
Formula: C₂₁H₁₈N₂

SMILES:

n1c2c(cc3c(c2)cccc3)c(NCCc2ccccc2)cc1

InChI:

InChI=1/C21H18N2/c1-2-6-16(7-3-1)10-12-22-20-11-13-23-21-15-18-9-5-4-8-17(18)14-19(20)21/h1-9,11,13-15H,10,12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1332 kcal/mol

Physical Properties
Molecular Weight: 298.389 g/mol	logS: -5.47713	SlogP: 5.04257	Reactive groups: 0

Topological Properties
Globularity: 0.0338013	Sterimol/B1: 3.61671	Sterimol/B2: 3.62574	Sterimol/B3: 4.53366
Sterimol/B4: 6.0261	Sterimol/L: 18.5061

Surface and Volume Properties
Accessible surface: 580.068	Positive charged surface: 334.817	Negative charged surface: 227.114	Volume: 310.625
Hydrophobic surface: 546.218	Hydrophilic surface: 33.85

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.