MMsINC Database Search


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MMsINC code: MMs02769445

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(N(CC)c1ccccc1C)C

InChI:

InChI=1/C11H15NO/c1-4-12(10(3)13)11-8-6-5-7-9(11)2/h5-8H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7749 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.97602	SlogP: 2.36782	Reactive groups: 0

Topological Properties
Globularity: 0.40094	Sterimol/B1: 2.47762	Sterimol/B2: 3.0604	Sterimol/B3: 4.45884
Sterimol/B4: 6.07829	Sterimol/L: 10.1757

Surface and Volume Properties
Accessible surface: 378.328	Positive charged surface: 237.983	Negative charged surface: 140.345	Volume: 191.5
Hydrophobic surface: 326.779	Hydrophilic surface: 51.549

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.