MMsINC Database Search


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MMsINC code: MMs02352563

Type: Neutral
Formula: C₁₈H₂₇NO

SMILES:

OC1c2cc(C)c(cc2CCCC1N1CCCCC1)C

InChI:

InChI=1/C18H27NO/c1-13-11-15-7-6-8-17(19-9-4-3-5-10-19)18(20)16(15)12-14(13)2/h11-12,17-18,20H,3-10H2,1-2H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8665 kcal/mol

Physical Properties
Molecular Weight: 273.42 g/mol	logS: -3.65664	SlogP: 3.62311	Reactive groups: 0

Topological Properties
Globularity: 0.0980786	Sterimol/B1: 3.28482	Sterimol/B2: 3.91749	Sterimol/B3: 4.86153
Sterimol/B4: 4.89134	Sterimol/L: 15.0443

Surface and Volume Properties
Accessible surface: 520.764	Positive charged surface: 386.868	Negative charged surface: 133.895	Volume: 294.375
Hydrophobic surface: 487.902	Hydrophilic surface: 32.862

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

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

MMs02352564
NCID-ZINC01729488