MMsINC Database Search


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MMsINC code: MMs03399300

Type: Neutral
Formula: C₁₉H₂₂N₂

SMILES:

n1c2c(cccc2)c(NCCCCCC)c2c1cccc2

InChI:

InChI=1/C19H22N2/c1-2-3-4-9-14-20-19-15-10-5-7-12-17(15)21-18-13-8-6-11-16(18)19/h5-8,10-13H,2-4,9,14H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.584 kcal/mol

Physical Properties
Molecular Weight: 278.399 g/mol	logS: -5.6912	SlogP: 5.3802	Reactive groups: 0

Topological Properties
Globularity: 0.0416066	Sterimol/B1: 2.85473	Sterimol/B2: 3.3348	Sterimol/B3: 5.97292
Sterimol/B4: 6.0962	Sterimol/L: 15.9581

Surface and Volume Properties
Accessible surface: 563.782	Positive charged surface: 371.153	Negative charged surface: 183.391	Volume: 301.5
Hydrophobic surface: 498.378	Hydrophilic surface: 65.404

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.