MMsINC Database Search


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MMsINC code: MMs02316115

Type: Ionized
Formula: C₁₇H₃₀NO+

SMILES:

OC(C[NH+](CCCC)CCCC)(C)c1ccccc1

InChI:

InChI=1/C17H29NO/c1-4-6-13-18(14-7-5-2)15-17(3,19)16-11-9-8-10-12-16/h8-12,19H,4-7,13-15H2,1-3H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6432 kcal/mol

Physical Properties
Molecular Weight: 264.433 g/mol	logS: -3.44501	SlogP: 2.6907	Reactive groups: 0

Topological Properties
Globularity: 0.137282	Sterimol/B1: 2.49861	Sterimol/B2: 3.29044	Sterimol/B3: 4.3692
Sterimol/B4: 10.7737	Sterimol/L: 14.495

Surface and Volume Properties
Accessible surface: 571.5	Positive charged surface: 415.308	Negative charged surface: 156.191	Volume: 309.75
Hydrophobic surface: 484.983	Hydrophilic surface: 86.517

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

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:

MMs02316114
NCID-ZINC01682346