MMsINC Database Search


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MMsINC code: MMs00636180

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(NC(CC)(C)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C14H21NO/c1-6-14(4,5)15-13(16)12-8-7-10(2)11(3)9-12/h7-9H,6H2,1-5H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8467 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -3.66225	SlogP: 3.22184	Reactive groups: 0

Topological Properties
Globularity: 0.049588	Sterimol/B1: 3.54717	Sterimol/B2: 3.62276	Sterimol/B3: 3.62555
Sterimol/B4: 4.67752	Sterimol/L: 14.5012

Surface and Volume Properties
Accessible surface: 470.91	Positive charged surface: 296.237	Negative charged surface: 174.673	Volume: 243.125
Hydrophobic surface: 393.181	Hydrophilic surface: 77.729

Pharmacophoric Properties
Hydrogen bond donors: 1	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.