MMsINC Database Search


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MMsINC code: MMs03942103

Type: Neutral
Formula: C₁₇H₁₉N

SMILES:

n1(c2c(c3c1cccc3)cccc2)CCCCC

InChI:

InChI=1/C17H19N/c1-2-3-8-13-18-16-11-6-4-9-14(16)15-10-5-7-12-17(15)18/h4-7,9-12H,2-3,8,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8268 kcal/mol

Physical Properties
Molecular Weight: 237.346 g/mol	logS: -4.97489	SlogP: 5.2511	Reactive groups: 0

Topological Properties
Globularity: 0.0549161	Sterimol/B1: 2.57862	Sterimol/B2: 3.51942	Sterimol/B3: 5.96327
Sterimol/B4: 5.96891	Sterimol/L: 13.7838

Surface and Volume Properties
Accessible surface: 493.688	Positive charged surface: 306.014	Negative charged surface: 177.802	Volume: 263.25
Hydrophobic surface: 470.924	Hydrophilic surface: 22.764

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.