MMsINC Database Search


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MMsINC code: MMs02421657

Type: Neutral
Formula: C₁₇H₁₉N

SMILES:

n1cc(ccc1\C=C\c1ccccc1)CCCC

InChI:

InChI=1/C17H19N/c1-2-3-7-16-11-13-17(18-14-16)12-10-15-8-5-4-6-9-15/h4-6,8-14H,2-3,7H2,1H3/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5664 kcal/mol

Physical Properties
Molecular Weight: 237.346 g/mol	logS: -4.23307	SlogP: 4.59457	Reactive groups: 0

Topological Properties
Globularity: 0.0306081	Sterimol/B1: 2.18281	Sterimol/B2: 3.34227	Sterimol/B3: 4.56792
Sterimol/B4: 4.73482	Sterimol/L: 18.5798

Surface and Volume Properties
Accessible surface: 536.459	Positive charged surface: 334.645	Negative charged surface: 201.815	Volume: 266.75
Hydrophobic surface: 498.576	Hydrophilic surface: 37.883

Pharmacophoric Properties
Hydrogen bond donors: 0	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.