MMsINC Database Search


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MMsINC code: MMs00296626

Type: Ionized
Formula: C₁₆H₂₆NO+

SMILES:

OC1(CC([NH+](CC1C)C)C)Cc1ccc(cc1)C

InChI:

InChI=1/C16H25NO/c1-12-5-7-15(8-6-12)10-16(18)9-14(3)17(4)11-13(16)2/h5-8,13-14,18H,9-11H2,1-4H3/p+1/t13-,14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4398 kcal/mol

Physical Properties
Molecular Weight: 248.39 g/mol	logS: -2.64615	SlogP: 1.21159	Reactive groups: 0

Topological Properties
Globularity: 0.11742	Sterimol/B1: 3.1787	Sterimol/B2: 3.74985	Sterimol/B3: 3.82525
Sterimol/B4: 5.30362	Sterimol/L: 14.8633

Surface and Volume Properties
Accessible surface: 497.757	Positive charged surface: 374.156	Negative charged surface: 123.601	Volume: 280.25
Hydrophobic surface: 412.556	Hydrophilic surface: 85.201

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:

MMs00296625
ASINEX-ZINC04016380