MMsINC Database Search


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MMsINC code: MMs00077042

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(N(CC)CC)c1ccccc1C

InChI:

InChI=1/C12H17NO/c1-4-13(5-2)12(14)11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7552 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.55336	SlogP: 2.47702	Reactive groups: 0

Topological Properties
Globularity: 0.241103	Sterimol/B1: 2.02264	Sterimol/B2: 3.33255	Sterimol/B3: 5.3342
Sterimol/B4: 5.76982	Sterimol/L: 12.0518

Surface and Volume Properties
Accessible surface: 410.178	Positive charged surface: 268.168	Negative charged surface: 142.01	Volume: 211.625
Hydrophobic surface: 347.017	Hydrophilic surface: 63.161

Pharmacophoric Properties
Hydrogen bond donors: 0	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.