MMsINC Database Search


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MMsINC code: MMs01766303

Type: Neutral
Formula: C₁₈H₂₂N+

SMILES:

[N+]1(CCCCC1)(CC#Cc1ccc(cc1)C)CC#C

InChI:

InChI=1/C18H22N/c1-3-13-19(14-5-4-6-15-19)16-7-8-18-11-9-17(2)10-12-18/h1,9-12H,4-6,13-16H2,2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7968 kcal/mol

Physical Properties
Molecular Weight: 252.381 g/mol	logS: -4.20091	SlogP: 2.98044	Reactive groups: 0

Topological Properties
Globularity: 0.0965305	Sterimol/B1: 3.37307	Sterimol/B2: 4.18828	Sterimol/B3: 4.19777
Sterimol/B4: 6.45297	Sterimol/L: 15.4484

Surface and Volume Properties
Accessible surface: 531.2	Positive charged surface: 337.726	Negative charged surface: 193.474	Volume: 285.375
Hydrophobic surface: 491.62	Hydrophilic surface: 39.58

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.