MMsINC Database Search


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MMsINC code: MMs00112191

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(NC(CC)c1ccccc1)C

InChI:

InChI=1/C11H15NO/c1-3-11(12-9(2)13)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3,(H,12,13)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5523 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.06735	SlogP: 2.3693	Reactive groups: 0

Topological Properties
Globularity: 0.147418	Sterimol/B1: 2.2307	Sterimol/B2: 2.67277	Sterimol/B3: 3.84699
Sterimol/B4: 6.19522	Sterimol/L: 11.9836

Surface and Volume Properties
Accessible surface: 399.21	Positive charged surface: 245.48	Negative charged surface: 153.73	Volume: 190.625
Hydrophobic surface: 345.196	Hydrophilic surface: 54.014

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.