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MMsINC code: MMs02306716

Type: Neutral
Formula: C₁₇H₂₇NO

SMILES:

OC1(CCCC1)C(CN(CC)CC)c1ccccc1

InChI:

InChI=1/C17H27NO/c1-3-18(4-2)14-16(15-10-6-5-7-11-15)17(19)12-8-9-13-17/h5-7,10-11,16,19H,3-4,8-9,12-14H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4922 kcal/mol

Physical Properties
Molecular Weight: 261.409 g/mol	logS: -2.60016	SlogP: 3.4171	Reactive groups: 0

Topological Properties
Globularity: 0.227216	Sterimol/B1: 1.969	Sterimol/B2: 2.47536	Sterimol/B3: 5.17641
Sterimol/B4: 8.10628	Sterimol/L: 13.2152

Surface and Volume Properties
Accessible surface: 500.343	Positive charged surface: 360.633	Negative charged surface: 139.709	Volume: 291.25
Hydrophobic surface: 436.681	Hydrophilic surface: 63.662

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

MMs02306717
NCID-ZINC01670711