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MMsINC code: MMs03915985

Type: Neutral
Formula: C₂₄H₂₁NO₃

SMILES:

Oc1ccc(cc1)CC\N=C\C(C(=O)c1ccccc1)C(=O)c1ccccc1

InChI:

InChI=1/C24H21NO3/c26-21-13-11-18(12-14-21)15-16-25-17-22(23(27)19-7-3-1-4-8-19)24(28)20-9-5-2-6-10-20/h1-14,17,22,26H,15-16H2/b25-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7942 kcal/mol

Physical Properties
Molecular Weight: 371.436 g/mol	logS: -5.14026	SlogP: 4.38747	Reactive groups: 0

Topological Properties
Globularity: 0.0788915	Sterimol/B1: 2.92983	Sterimol/B2: 3.17338	Sterimol/B3: 4.82511
Sterimol/B4: 9.14192	Sterimol/L: 19.0991

Surface and Volume Properties
Accessible surface: 674.352	Positive charged surface: 372.274	Negative charged surface: 302.078	Volume: 369.25
Hydrophobic surface: 560.78	Hydrophilic surface: 113.572

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs03915986
SIAL-ZINC04285032