MMsINC Database Search


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MMsINC code: MMs03305822

Type: Neutral
Formula: C₂₄H₂₃NO₃

SMILES:

O=C1C=C(C)/C(=N\OC(=O)C(c2ccccc2)c2ccccc2)/C=C1C(C)C

InChI:

InChI=1/C24H23NO3/c1-16(2)20-15-21(17(3)14-22(20)26)25-28-24(27)23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-16,23H,1-3H3/b25-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.66 kcal/mol

Physical Properties
Molecular Weight: 373.452 g/mol	logS: -6.47322	SlogP: 4.8291	Reactive groups: 1

Topological Properties
Globularity: 0.0932541	Sterimol/B1: 2.59158	Sterimol/B2: 4.11348	Sterimol/B3: 5.96498
Sterimol/B4: 6.65548	Sterimol/L: 17.2372

Surface and Volume Properties
Accessible surface: 642.917	Positive charged surface: 374.235	Negative charged surface: 268.682	Volume: 372.75
Hydrophobic surface: 533.546	Hydrophilic surface: 109.371

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: no related molecules available.