MMsINC Database Search


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MMsINC code: MMs02221232

Type: Neutral
Formula: C₁₇H₂₆N₂O

SMILES:

O1CCN(CC1)Cc1ccc(NC2CCCCC2)cc1

InChI:

InChI=1/C17H26N2O/c1-2-4-16(5-3-1)18-17-8-6-15(7-9-17)14-19-10-12-20-13-11-19/h6-9,16,18H,1-5,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4935 kcal/mol

Physical Properties
Molecular Weight: 274.408 g/mol	logS: -2.81541	SlogP: 3.5298	Reactive groups: 0

Topological Properties
Globularity: 0.0543897	Sterimol/B1: 2.21101	Sterimol/B2: 2.74333	Sterimol/B3: 3.91287
Sterimol/B4: 6.73396	Sterimol/L: 16.7533

Surface and Volume Properties
Accessible surface: 543.136	Positive charged surface: 439.854	Negative charged surface: 103.282	Volume: 294
Hydrophobic surface: 507.338	Hydrophilic surface: 35.798

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs02221233
NCID-ZINC01558194