MMsINC Database Search


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MMsINC code: MMs02855825

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(N(C)C)CCc1ccccc1

InChI:

InChI=1/C11H15NO/c1-12(2)11(13)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7081 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.36841	SlogP: 1.70737	Reactive groups: 0

Topological Properties
Globularity: 0.110122	Sterimol/B1: 3.16215	Sterimol/B2: 3.61834	Sterimol/B3: 3.63863
Sterimol/B4: 4.01245	Sterimol/L: 13.4155

Surface and Volume Properties
Accessible surface: 410.642	Positive charged surface: 294.703	Negative charged surface: 115.939	Volume: 195.625
Hydrophobic surface: 378.209	Hydrophilic surface: 32.433

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.