MMsINC Database Search


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MMsINC code: MMs03028818

Type: Ionized
Formula: C₁₉H₃₂NO+

SMILES:

OC1(CCCCC1)CCc1ccc(cc1)CCC[NH+](C)C

InChI:

InChI=1/C19H31NO/c1-20(2)16-6-7-17-8-10-18(11-9-17)12-15-19(21)13-4-3-5-14-19/h8-11,21H,3-7,12-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3564 kcal/mol

Physical Properties
Molecular Weight: 290.471 g/mol	logS: -3.00058	SlogP: 2.39144	Reactive groups: 0

Topological Properties
Globularity: 0.0419538	Sterimol/B1: 2.94413	Sterimol/B2: 3.28359	Sterimol/B3: 3.99509
Sterimol/B4: 4.48994	Sterimol/L: 20.211

Surface and Volume Properties
Accessible surface: 613.101	Positive charged surface: 497.457	Negative charged surface: 115.643	Volume: 334.5
Hydrophobic surface: 530.496	Hydrophilic surface: 82.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03028817
PUBCHEM-ZINC03634269