MMsINC Database Search


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MMsINC code: MMs00020151

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C(C)c1ccc(N2CCCC2)cc1

InChI:

InChI=1/C12H15NO/c1-10(14)11-4-6-12(7-5-11)13-8-2-3-9-13/h4-7H,2-3,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.19 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -2.17694	SlogP: 2.4894	Reactive groups: 0

Topological Properties
Globularity: 0.0450737	Sterimol/B1: 2.86679	Sterimol/B2: 2.99304	Sterimol/B3: 2.99857
Sterimol/B4: 4.61481	Sterimol/L: 13.1828

Surface and Volume Properties
Accessible surface: 400.272	Positive charged surface: 267.478	Negative charged surface: 132.793	Volume: 197.875
Hydrophobic surface: 343.863	Hydrophilic surface: 56.409

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.