MMsINC Database Search


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MMsINC code: MMs00007529

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

O=C(N)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H13NO/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6703 kcal/mol

Physical Properties
Molecular Weight: 211.264 g/mol	logS: -3.34093	SlogP: 2.3038	Reactive groups: 0

Topological Properties
Globularity: 0.297257	Sterimol/B1: 2.79174	Sterimol/B2: 3.54015	Sterimol/B3: 4.03298
Sterimol/B4: 6.09236	Sterimol/L: 11.6726

Surface and Volume Properties
Accessible surface: 424.917	Positive charged surface: 243.445	Negative charged surface: 181.472	Volume: 214.75
Hydrophobic surface: 335.975	Hydrophilic surface: 88.942

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.