MMsINC Database Search


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MMsINC code: MMs00488615

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C(NC(C)c1ccccc1)C1CC1(C)C

InChI:

InChI=1/C14H19NO/c1-10(11-7-5-4-6-8-11)15-13(16)12-9-14(12,2)3/h4-8,10,12H,9H2,1-3H3,(H,15,16)/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9523 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -3.19752	SlogP: 3.0054	Reactive groups: 0

Topological Properties
Globularity: 0.102709	Sterimol/B1: 2.20856	Sterimol/B2: 2.36214	Sterimol/B3: 4.7723
Sterimol/B4: 5.78118	Sterimol/L: 14.3907

Surface and Volume Properties
Accessible surface: 475.664	Positive charged surface: 298.569	Negative charged surface: 177.095	Volume: 238.375
Hydrophobic surface: 414.099	Hydrophilic surface: 61.565

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