MMsINC Database Search


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MMsINC code: MMs03051681

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

n12c(CCNC1)c(c1cc(ccc12)-c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9092 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -3.96487	SlogP: 3.98629	Reactive groups: 0

Topological Properties
Globularity: 0.0169673	Sterimol/B1: 1.969	Sterimol/B2: 2.68938	Sterimol/B3: 2.94214
Sterimol/B4: 7.26255	Sterimol/L: 16.0872

Surface and Volume Properties
Accessible surface: 500.365	Positive charged surface: 306.615	Negative charged surface: 177.027	Volume: 274.875
Hydrophobic surface: 459.633	Hydrophilic surface: 40.732

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.