MMsINC Database Search


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MMsINC code: MMs02672582

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

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

InChI:

InChI=1/C12H17NO/c1-4-12(2,11(14)13-3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3,(H,13,14)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3679 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.51124	SlogP: 2.1003	Reactive groups: 0

Topological Properties
Globularity: 0.179983	Sterimol/B1: 2.51458	Sterimol/B2: 3.31573	Sterimol/B3: 3.84089
Sterimol/B4: 6.29562	Sterimol/L: 12.1596

Surface and Volume Properties
Accessible surface: 405.78	Positive charged surface: 274.093	Negative charged surface: 131.687	Volume: 207.25
Hydrophobic surface: 344.651	Hydrophilic surface: 61.129

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.