MMsINC Database Search


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MMsINC code: MMs00259601

Type: Neutral
Formula: C₁₆H₂₁NO

SMILES:

O(Cc1ccccc1)CC#CCN1CCCCC1

InChI:

InChI=1/C16H21NO/c1-3-9-16(10-4-1)15-18-14-8-7-13-17-11-5-2-6-12-17/h1,3-4,9-10H,2,5-6,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4799 kcal/mol

Physical Properties
Molecular Weight: 243.35 g/mol	logS: -3.08136	SlogP: 2.95891	Reactive groups: 0

Topological Properties
Globularity: 0.0897239	Sterimol/B1: 2.56694	Sterimol/B2: 3.16818	Sterimol/B3: 4.56368
Sterimol/B4: 6.59946	Sterimol/L: 15.1663

Surface and Volume Properties
Accessible surface: 547.732	Positive charged surface: 386.827	Negative charged surface: 160.905	Volume: 269.25
Hydrophobic surface: 486.256	Hydrophilic surface: 61.476

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

Ions/Tautomers related molecules

MMs00259602
ASINEX-ZINC01895799