MMsINC Database Search


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MMsINC code: MMs02302437

Type: Ionized
Formula: C₁₆H₂₄NO+

SMILES:

OCC[NH2+]C(Cc1ccccc1)C1CCC=CC1

InChI:

InChI=1/C16H23NO/c18-12-11-17-16(15-9-5-2-6-10-15)13-14-7-3-1-4-8-14/h1-5,7-8,15-18H,6,9-13H2/p+1/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3305 kcal/mol

Physical Properties
Molecular Weight: 246.374 g/mol	logS: -1.96997	SlogP: 1.50967	Reactive groups: 0

Topological Properties
Globularity: 0.112703	Sterimol/B1: 2.79613	Sterimol/B2: 3.05422	Sterimol/B3: 3.83493
Sterimol/B4: 6.6461	Sterimol/L: 14.4852

Surface and Volume Properties
Accessible surface: 495.597	Positive charged surface: 366.62	Negative charged surface: 128.978	Volume: 274.625
Hydrophobic surface: 411.269	Hydrophilic surface: 84.328

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:

MMs02302436
NCID-ZINC01666269