MMsINC Database Search


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MMsINC code: MMs00233973

Type: Neutral
Formula: C₁₈H₂₄N+

SMILES:

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

InChI:

InChI=1/C18H24N/c1-3-13-19(14-5-4-6-15-19)16-7-8-18-11-9-17(2)10-12-18/h3,9-12H,1,4-6,13-16H2,2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6618 kcal/mol

Physical Properties
Molecular Weight: 254.397 g/mol	logS: -3.77849	SlogP: 3.53323	Reactive groups: 0

Topological Properties
Globularity: 0.0968643	Sterimol/B1: 3.10846	Sterimol/B2: 3.65399	Sterimol/B3: 4.16564
Sterimol/B4: 5.13772	Sterimol/L: 15.3872

Surface and Volume Properties
Accessible surface: 509.079	Positive charged surface: 347.453	Negative charged surface: 161.625	Volume: 286
Hydrophobic surface: 447.898	Hydrophilic surface: 61.181

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.