MMsINC Database Search


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MMsINC code: MMs02334765

Type: Neutral
Formula: C₁₈H₃₁NO

SMILES:

Oc1c(cc(cc1C)C(CCCCCC)C)CN(C)C

InChI:

InChI=1/C18H31NO/c1-6-7-8-9-10-14(2)16-11-15(3)18(20)17(12-16)13-19(4)5/h11-12,14,20H,6-10,13H2,1-5H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2786 kcal/mol

Physical Properties
Molecular Weight: 277.452 g/mol	logS: -5.13531	SlogP: 5.10252	Reactive groups: 0

Topological Properties
Globularity: 0.0781452	Sterimol/B1: 3.24181	Sterimol/B2: 3.57674	Sterimol/B3: 4.89901
Sterimol/B4: 6.74388	Sterimol/L: 17.935

Surface and Volume Properties
Accessible surface: 601.47	Positive charged surface: 489.569	Negative charged surface: 111.902	Volume: 323.375
Hydrophobic surface: 519.941	Hydrophilic surface: 81.529

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02334766
NCID-ZINC01706351