MMsINC Database Search


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MMsINC code: MMs02544746

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

O=C(C)c1cc(ccc1)-c1ccccc1N

InChI:

InChI=1/C14H13NO/c1-10(16)11-5-4-6-12(9-11)13-7-2-3-8-14(13)15/h2-9H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0287 kcal/mol

Physical Properties
Molecular Weight: 211.264 g/mol	logS: -3.84441	SlogP: 3.1384	Reactive groups: 0

Topological Properties
Globularity: 0.0581052	Sterimol/B1: 2.46492	Sterimol/B2: 3.39851	Sterimol/B3: 3.52484
Sterimol/B4: 5.02781	Sterimol/L: 13.5818

Surface and Volume Properties
Accessible surface: 431.384	Positive charged surface: 243.456	Negative charged surface: 183.736	Volume: 215.625
Hydrophobic surface: 348.29	Hydrophilic surface: 83.094

Pharmacophoric Properties
Hydrogen bond donors: 1	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.