MMsINC Database Search


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MMsINC code: MMs02676981

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

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

InChI:

InChI=1/C12H17NO/c1-9(2)12(14)13-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4834 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.26912	SlogP: 2.6153	Reactive groups: 0

Topological Properties
Globularity: 0.120055	Sterimol/B1: 2.38047	Sterimol/B2: 3.31737	Sterimol/B3: 4.47589
Sterimol/B4: 4.78489	Sterimol/L: 13.1775

Surface and Volume Properties
Accessible surface: 429.035	Positive charged surface: 270.413	Negative charged surface: 158.622	Volume: 211.375
Hydrophobic surface: 342.68	Hydrophilic surface: 86.355

Pharmacophoric Properties
Hydrogen bond donors: 1	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.