MMsINC Database Search


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MMsINC code: MMs02339156

Type: Neutral
Formula: C₁₆H₂₅NO

SMILES:

Oc1cc(C)c(cc1C(C)C)CN1CCCCC1

InChI:

InChI=1/C16H25NO/c1-12(2)15-10-14(13(3)9-16(15)18)11-17-7-5-4-6-8-17/h9-10,12,18H,4-8,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7533 kcal/mol

Physical Properties
Molecular Weight: 247.382 g/mol	logS: -3.31336	SlogP: 4.07632	Reactive groups: 0

Topological Properties
Globularity: 0.136154	Sterimol/B1: 2.47659	Sterimol/B2: 3.38675	Sterimol/B3: 3.70832
Sterimol/B4: 7.5322	Sterimol/L: 13.1709

Surface and Volume Properties
Accessible surface: 496.508	Positive charged surface: 371.091	Negative charged surface: 125.416	Volume: 274
Hydrophobic surface: 409.595	Hydrophilic surface: 86.913

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: 1

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Ions/Tautomers related molecules

MMs02339157
NCID-ZINC01712460