MMsINC Database Search


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MMsINC code: MMs00912336

Type: Neutral
Formula: C₁₈H₂₁N

SMILES:

n1(c2c(c3c1cccc3)cccc2)CCCCCC

InChI:

InChI=1/C18H21N/c1-2-3-4-9-14-19-17-12-7-5-10-15(17)16-11-6-8-13-18(16)19/h5-8,10-13H,2-4,9,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8943 kcal/mol

Physical Properties
Molecular Weight: 251.373 g/mol	logS: -5.49011	SlogP: 5.6412	Reactive groups: 0

Topological Properties
Globularity: 0.0574752	Sterimol/B1: 2.10205	Sterimol/B2: 4.29968	Sterimol/B3: 5.96541
Sterimol/B4: 5.96722	Sterimol/L: 15.0891

Surface and Volume Properties
Accessible surface: 524.937	Positive charged surface: 332.059	Negative charged surface: 183.005	Volume: 279.625
Hydrophobic surface: 501.612	Hydrophilic surface: 23.325

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.