MMsINC Database Search


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MMsINC code: MMs03034321

Type: Neutral
Formula: C₂₄H₂₆N₂O₃

SMILES:

O=C/1N(CC=C)C(C)=C(C(OC)=O)\C\1=C/c1cc(n(c1C)-c1ccccc1C)C

InChI:

InChI=1/C24H26N2O3/c1-7-12-25-18(5)22(24(28)29-6)20(23(25)27)14-19-13-16(3)26(17(19)4)21-11-9-8-10-15(21)2/h7-11,13-14H,1,12H2,2-6H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.376 kcal/mol

Physical Properties
Molecular Weight: 390.483 g/mol	logS: -4.53033	SlogP: 4.26116	Reactive groups: 0

Topological Properties
Globularity: 0.0936609	Sterimol/B1: 2.1659	Sterimol/B2: 5.31318	Sterimol/B3: 5.32749
Sterimol/B4: 5.8935	Sterimol/L: 18.0507

Surface and Volume Properties
Accessible surface: 644.588	Positive charged surface: 400.342	Negative charged surface: 244.246	Volume: 396.125
Hydrophobic surface: 529.948	Hydrophilic surface: 114.64

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.