MMsINC Database Search


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MMsINC code: MMs02406725

Type: Ionized
Formula: C₁₇H₃₀NO+

SMILES:

OC(Cc1ccccc1)C[NH+](C(CCCCC)C)C

InChI:

InChI=1/C17H29NO/c1-4-5-7-10-15(2)18(3)14-17(19)13-16-11-8-6-9-12-16/h6,8-9,11-12,15,17,19H,4-5,7,10,13-14H2,1-3H3/p+1/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4859 kcal/mol

Physical Properties
Molecular Weight: 264.433 g/mol	logS: -3.49272	SlogP: 2.07347	Reactive groups: 0

Topological Properties
Globularity: 0.158092	Sterimol/B1: 2.13325	Sterimol/B2: 3.3329	Sterimol/B3: 3.87354
Sterimol/B4: 9.88364	Sterimol/L: 13.8573

Surface and Volume Properties
Accessible surface: 566.65	Positive charged surface: 419.949	Negative charged surface: 146.702	Volume: 312.875
Hydrophobic surface: 484.205	Hydrophilic surface: 82.445

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02406724
NCID-ZINC04792401