MMsINC Database Search


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MMsINC code: MMs02365127

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

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

InChI:

InChI=1/C12H17NO/c1-9(2)12(13-10(3)14)11-7-5-4-6-8-11/h4-9,12H,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)=42.1566 kcal/mol

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

Topological Properties
Globularity: 0.236989	Sterimol/B1: 2.02503	Sterimol/B2: 3.05672	Sterimol/B3: 5.37624
Sterimol/B4: 5.60061	Sterimol/L: 11.976

Surface and Volume Properties
Accessible surface: 409.871	Positive charged surface: 255.03	Negative charged surface: 154.842	Volume: 208.625
Hydrophobic surface: 344.074	Hydrophilic surface: 65.797

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.