MMsINC Database Search


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MMsINC code: MMs00909830

Type: Neutral
Formula: C₁₈H₂₁N

SMILES:

n1cc(ccc1-c1ccc(cc1)C=C)CCCCC

InChI:

InChI=1/C18H21N/c1-3-5-6-7-16-10-13-18(19-14-16)17-11-8-15(4-2)9-12-17/h4,8-14H,2-3,5-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3375 kcal/mol

Physical Properties
Molecular Weight: 251.373 g/mol	logS: -5.83996	SlogP: 5.12427	Reactive groups: 0

Topological Properties
Globularity: 0.030783	Sterimol/B1: 2.43027	Sterimol/B2: 3.55002	Sterimol/B3: 4.00524
Sterimol/B4: 4.17164	Sterimol/L: 19.6063

Surface and Volume Properties
Accessible surface: 548.006	Positive charged surface: 344.234	Negative charged surface: 198.593	Volume: 281.375
Hydrophobic surface: 474.895	Hydrophilic surface: 73.111

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.