MMsINC Database Search


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MMsINC code: MMs02393985

Type: Ionized
Formula: C₁₅H₂₆NO+

SMILES:

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

InChI:

InChI=1/C15H25NO/c1-5-15(17)14(11-12(2)16(3)4)13-9-7-6-8-10-13/h6-10,12,14-15,17H,5,11H2,1-4H3/p+1/t12-,14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7559 kcal/mol

Physical Properties
Molecular Weight: 236.379 g/mol	logS: -2.02339	SlogP: 1.4642	Reactive groups: 0

Topological Properties
Globularity: 0.245922	Sterimol/B1: 3.51888	Sterimol/B2: 3.9177	Sterimol/B3: 4.21855
Sterimol/B4: 6.16061	Sterimol/L: 12.7308

Surface and Volume Properties
Accessible surface: 485.538	Positive charged surface: 374.326	Negative charged surface: 111.211	Volume: 273.625
Hydrophobic surface: 383.477	Hydrophilic surface: 102.061

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02393984
NCID-ZINC04692418