MMsINC Database Search


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MMsINC code: MMs00586221

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

O=C(Nc1ccccc1)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.132 kcal/mol

Physical Properties
Molecular Weight: 211.264 g/mol	logS: -3.82879	SlogP: 3.24732	Reactive groups: 0

Topological Properties
Globularity: 0.0179241	Sterimol/B1: 2.29154	Sterimol/B2: 2.51156	Sterimol/B3: 2.93617
Sterimol/B4: 5.78227	Sterimol/L: 14.6802

Surface and Volume Properties
Accessible surface: 441.967	Positive charged surface: 245.093	Negative charged surface: 196.874	Volume: 218.125
Hydrophobic surface: 404.968	Hydrophilic surface: 36.999

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.