MMsINC Database Search


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MMsINC code: MMs01340752

Type: Neutral
Formula: C₁₈H₁₉N

SMILES:

[nH]1c2c(cc1-c1ccc(cc1)CCC)cccc2C

InChI:

InChI=1/C18H19N/c1-3-5-14-8-10-15(11-9-14)17-12-16-7-4-6-13(2)18(16)19-17/h4,6-12,19H,3,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4981 kcal/mol

Physical Properties
Molecular Weight: 249.357 g/mol	logS: -5.73479	SlogP: 5.09579	Reactive groups: 0

Topological Properties
Globularity: 0.019433	Sterimol/B1: 2.47712	Sterimol/B2: 3.30281	Sterimol/B3: 4.00442
Sterimol/B4: 4.81393	Sterimol/L: 16.8306

Surface and Volume Properties
Accessible surface: 522.579	Positive charged surface: 305.392	Negative charged surface: 211.623	Volume: 274.125
Hydrophobic surface: 484.026	Hydrophilic surface: 38.553

Pharmacophoric Properties
Hydrogen bond donors: 1	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.