MMsINC Database Search


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MMsINC code: MMs02676853

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O=C1N(c2c(C1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C15H13NO/c1-11-6-8-13(9-7-11)16-14-5-3-2-4-12(14)10-15(16)17/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3092 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -3.96263	SlogP: 3.21579	Reactive groups: 0

Topological Properties
Globularity: 0.0737021	Sterimol/B1: 3.2133	Sterimol/B2: 3.42497	Sterimol/B3: 4.2272
Sterimol/B4: 5.31434	Sterimol/L: 13.4208

Surface and Volume Properties
Accessible surface: 444.139	Positive charged surface: 264.247	Negative charged surface: 179.892	Volume: 226
Hydrophobic surface: 403.214	Hydrophilic surface: 40.925

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.