MMsINC Database Search


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MMsINC code: MMs02419234

Type: Ionized
Formula: C₁₆H₂₄NO+

SMILES:

OCC1(CCC=CC1)C[NH+](Cc1ccccc1)C

InChI:

InChI=1/C16H23NO/c1-17(12-15-8-4-2-5-9-15)13-16(14-18)10-6-3-7-11-16/h2-6,8-9,18H,7,10-14H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1904 kcal/mol

Physical Properties
Molecular Weight: 246.374 g/mol	logS: -1.91401	SlogP: 1.6865	Reactive groups: 0

Topological Properties
Globularity: 0.117156	Sterimol/B1: 2.24179	Sterimol/B2: 3.45185	Sterimol/B3: 3.90709
Sterimol/B4: 6.90755	Sterimol/L: 14.2997

Surface and Volume Properties
Accessible surface: 493.703	Positive charged surface: 362.298	Negative charged surface: 131.404	Volume: 275.875
Hydrophobic surface: 401.291	Hydrophilic surface: 92.412

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:

MMs02419233
NCID-ZINC04962531