MMsINC Database Search


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MMsINC code: MMs02544744

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

O=C(C)c1cc(ccc1)-c1ccc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5416 kcal/mol

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

Topological Properties
Globularity: 0.00453384	Sterimol/B1: 2.3749	Sterimol/B2: 2.37521	Sterimol/B3: 3.23544
Sterimol/B4: 5.61473	Sterimol/L: 14.3136

Surface and Volume Properties
Accessible surface: 433.054	Positive charged surface: 231.818	Negative charged surface: 190.165	Volume: 215.625
Hydrophobic surface: 330.348	Hydrophilic surface: 102.706

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.