MMsINC Database Search


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MMsINC code: MMs01134807

Type: Neutral
Formula: C₁₇H₂₆N₂O

SMILES:

O=C(N1CCc2c(cccc2)C1C)CNCCCCC

InChI:

InChI=1/C17H26N2O/c1-3-4-7-11-18-13-17(20)19-12-10-15-8-5-6-9-16(15)14(19)2/h5-6,8-9,14,18H,3-4,7,10-13H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0848 kcal/mol

Physical Properties
Molecular Weight: 274.408 g/mol	logS: -3.26246	SlogP: 3.00757	Reactive groups: 0

Topological Properties
Globularity: 0.0441562	Sterimol/B1: 3.2491	Sterimol/B2: 3.89303	Sterimol/B3: 3.89969
Sterimol/B4: 4.92004	Sterimol/L: 18.9957

Surface and Volume Properties
Accessible surface: 566.271	Positive charged surface: 406.941	Negative charged surface: 159.331	Volume: 301.125
Hydrophobic surface: 476.625	Hydrophilic surface: 89.646

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules: no related molecules available.