MMsINC Database Search


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MMsINC code: MMs03289008

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(NC(CC)CC)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.396 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.58897	SlogP: 2.605	Reactive groups: 0

Topological Properties
Globularity: 0.112062	Sterimol/B1: 2.30655	Sterimol/B2: 2.89172	Sterimol/B3: 3.74989
Sterimol/B4: 7.11406	Sterimol/L: 12.3781

Surface and Volume Properties
Accessible surface: 426.268	Positive charged surface: 273.705	Negative charged surface: 152.563	Volume: 209.25
Hydrophobic surface: 363.726	Hydrophilic surface: 62.542

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.