MMsINC Database Search


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MMsINC code: MMs03028849

Type: Neutral
Formula: C₂₁H₃₅NO

SMILES:

OC1(CCCCC1)CCc1ccc(cc1)CCCN(CC)CC

InChI:

InChI=1/C21H35NO/c1-3-22(4-2)18-8-9-19-10-12-20(13-11-19)14-17-21(23)15-6-5-7-16-21/h10-13,23H,3-9,14-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9081 kcal/mol

Physical Properties
Molecular Weight: 317.517 g/mol	logS: -3.67939	SlogP: 4.58874	Reactive groups: 0

Topological Properties
Globularity: 0.0439396	Sterimol/B1: 2.15823	Sterimol/B2: 3.05537	Sterimol/B3: 4.86528
Sterimol/B4: 6.65933	Sterimol/L: 20.0546

Surface and Volume Properties
Accessible surface: 656.624	Positive charged surface: 493.325	Negative charged surface: 163.299	Volume: 363.25
Hydrophobic surface: 584.83	Hydrophilic surface: 71.794

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: 0

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Ions/Tautomers related molecules

MMs03028850
PUBCHEM-ZINC03634332