MMsINC Database Search


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MMsINC code: MMs01873724

Type: Neutral
Formula: C₁₄H₁₇NO

SMILES:

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

InChI:

InChI=1/C14H17NO/c1-10(2)8-14(16)12-9-15(3)13-7-5-4-6-11(12)13/h4-7,9-10H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9579 kcal/mol

Physical Properties
Molecular Weight: 215.296 g/mol	logS: -3.11327	SlogP: 3.7663	Reactive groups: 0

Topological Properties
Globularity: 0.039005	Sterimol/B1: 2.36835	Sterimol/B2: 3.728	Sterimol/B3: 4.27456
Sterimol/B4: 5.69865	Sterimol/L: 13.78

Surface and Volume Properties
Accessible surface: 452.207	Positive charged surface: 298.129	Negative charged surface: 148.946	Volume: 232.125
Hydrophobic surface: 378.227	Hydrophilic surface: 73.98

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