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MMsINC code: MMs00790658

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O=C1CCCC(=O)C1/C(=N/Cc1ccccc1)/C

InChI:

InChI=1/C15H17NO2/c1-11(15-13(17)8-5-9-14(15)18)16-10-12-6-3-2-4-7-12/h2-4,6-7,15H,5,8-10H2,1H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0019 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -2.32555	SlogP: 2.8522	Reactive groups: 0

Topological Properties
Globularity: 0.0997455	Sterimol/B1: 1.969	Sterimol/B2: 3.58048	Sterimol/B3: 3.87388
Sterimol/B4: 6.90735	Sterimol/L: 13.727

Surface and Volume Properties
Accessible surface: 473.019	Positive charged surface: 299.788	Negative charged surface: 173.231	Volume: 246.625
Hydrophobic surface: 405.516	Hydrophilic surface: 67.503

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00790659
CHEMBRIDGE-ZINC04816002