MMsINC Database Search


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MMsINC code: MMs01243526

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

n1c2c(cccc2)c(cc1NCCc1ccccc1)C

InChI:

InChI=1/C18H18N2/c1-14-13-18(20-17-10-6-5-9-16(14)17)19-12-11-15-7-3-2-4-8-15/h2-10,13H,11-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7627 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -4.38443	SlogP: 4.19779	Reactive groups: 0

Topological Properties
Globularity: 0.0443978	Sterimol/B1: 1.969	Sterimol/B2: 3.60998	Sterimol/B3: 3.62852
Sterimol/B4: 7.09411	Sterimol/L: 16.9114

Surface and Volume Properties
Accessible surface: 531.207	Positive charged surface: 315.263	Negative charged surface: 210.634	Volume: 278.25
Hydrophobic surface: 479.165	Hydrophilic surface: 52.042

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.