MMsINC Database Search


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MMsINC code: MMs00397385

Type: Neutral
Formula: C₂₁H₁₈N₂

SMILES:

n1c2c(cc(cc2)C)c(Nc2c3c(ccc2)cccc3)cc1C

InChI:

InChI=1/C21H18N2/c1-14-10-11-20-18(12-14)21(13-15(2)22-20)23-19-9-5-7-16-6-3-4-8-17(16)19/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)=112.252 kcal/mol

Physical Properties
Molecular Weight: 298.389 g/mol	logS: -6.25893	SlogP: 5.74844	Reactive groups: 0

Topological Properties
Globularity: 0.0651935	Sterimol/B1: 2.07737	Sterimol/B2: 2.9454	Sterimol/B3: 4.0103
Sterimol/B4: 9.2688	Sterimol/L: 14.8213

Surface and Volume Properties
Accessible surface: 558.908	Positive charged surface: 310.006	Negative charged surface: 231.635	Volume: 307.25
Hydrophobic surface: 534.745	Hydrophilic surface: 24.163

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.