MMsINC Database Search


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MMsINC code: MMs00540803

Type: Neutral
Formula: C₂₄H₂₁NO₂

SMILES:

O=C(C(C(=O)c1ccccc1)=Cc1ccc(N(C)C)cc1)c1ccccc1

InChI:

InChI=1/C24H21NO2/c1-25(2)21-15-13-18(14-16-21)17-22(23(26)19-9-5-3-6-10-19)24(27)20-11-7-4-8-12-20/h3-17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.268 kcal/mol

Physical Properties
Molecular Weight: 355.437 g/mol	logS: -5.99976	SlogP: 4.9018	Reactive groups: 1

Topological Properties
Globularity: 0.0998131	Sterimol/B1: 3.79265	Sterimol/B2: 4.54463	Sterimol/B3: 5.40068
Sterimol/B4: 6.47466	Sterimol/L: 16.9454

Surface and Volume Properties
Accessible surface: 630.814	Positive charged surface: 383.596	Negative charged surface: 247.218	Volume: 363.625
Hydrophobic surface: 592.408	Hydrophilic surface: 38.406

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.