MMsINC Database Search


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MMsINC code: MMs03231974

Type: Neutral
Formula: C₁₆H₂₁NO

SMILES:

O=C(C(C(C)(C)C)c1c2c(n(c1)C)cccc2)C

InChI:

InChI=1/C16H21NO/c1-11(18)15(16(2,3)4)13-10-17(5)14-9-7-6-8-12(13)14/h6-10,15H,1-5H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4466 kcal/mol

Physical Properties
Molecular Weight: 243.35 g/mol	logS: -3.68996	SlogP: 4.2562	Reactive groups: 0

Topological Properties
Globularity: 0.315369	Sterimol/B1: 2.25843	Sterimol/B2: 4.40364	Sterimol/B3: 5.65207
Sterimol/B4: 7.38225	Sterimol/L: 12.0581

Surface and Volume Properties
Accessible surface: 472.812	Positive charged surface: 313.362	Negative charged surface: 158.325	Volume: 264.125
Hydrophobic surface: 404.979	Hydrophilic surface: 67.833

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.